SLUSCHI Job 7adaadd7-523b-4f23-9a26-026c1fdc828e

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.217442 ± 0.0126 eV/atom 20.9799 ± 1.22 kJ/mol of atoms	0.000124279 ± 7.64e-06 eV/(atom K) 11.9911 ± 0.737 J/(mol of atoms K)
PBE	0.211821 ± 0.0111 eV/atom 20.4376 ± 1.07 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.9911 ± 0.737 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.217442 ± 0.0126 eV/atom 20.9799 ± 1.22 kJ/mol of atoms	0.000124279 ± 7.64e-06 eV/(atom K) 11.9911 ± 0.737 J/(mol of atoms K)
R2SCAN	0.234472 ± 0.0146 eV/atom 22.6231 ± 1.41 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.9911 ± 0.737 J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔH_uMLIP/T_m,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set	C_p,solid	C_p,liquid
uMLIP (PBE sample set)	28.8455 J/(mol of atoms K) 0.000298962 eV/(atom K)	26.1043 J/(mol of atoms K) 0.000270552 eV/(atom K)
uMLIP (R2SCAN sample set)	28.8455 J/(mol of atoms K) 0.000298962 eV/(atom K)	26.1043 J/(mol of atoms K) 0.000270552 eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
12.3904 ± 0.094	13.0455 ± 0.0756	0.65505 ± 0.108

SLUSCHI Output

Download SLUSCHI.out

=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/7adaadd7-523b-4f23-9a26-026c1fdc828e/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 17288.1494
Pressure trial 2: scale=1.01
Pressure = -26071.8734
Pressure trial 3: scale=1.0050000000000001
Pressure = -5279.27449
Pressure trial 4: scale=1.0000000000000002
Pressure = 17288.1498
Pressure trial 5: scale=1.0025000000000002
Pressure = 5843.98157
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 60141.2783
Pressure trial 2: scale=1.0125000000000002
Pressure = 12332.95366
Pressure trial 3: scale=1.0225000000000002
Pressure = -22837.4634
Pressure trial 4: scale=1.0175000000000003
Pressure = -7389.22044
Pressure trial 5: scale=1.0125000000000004
Pressure = 12329.37931
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0125000000000004
Pressure = 61564.9786
Pressure trial 2: scale=1.0225000000000004
Pressure = 24168.9932
Pressure trial 3: scale=1.0325000000000004
Pressure = -9827.401682
Pressure trial 4: scale=1.0275000000000005
Pressure = 9122.64843
Pressure trial 5: scale=1.0300000000000005
Pressure = 1626.053515
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0300000000000005
Pressure = 42627.3891
Pressure trial 2: scale=1.0400000000000005
Pressure = 9923.73306
Pressure trial 3: scale=1.0500000000000005
Pressure = -18592.96068
Pressure trial 4: scale=1.0450000000000006
Pressure = -2483.00512
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7265.0339319591594
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0450000000000006
Pressure = -17549.58607
Pressure trial 2: scale=1.0400000000000007
Pressure = -7165.23121
Pressure trial 3: scale=1.0350000000000008
Pressure = 7893.558627
Pressure trial 4: scale=1.0375000000000008
Pressure = 4733.5915
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6969.6874827133352
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0450000000000006
Pressure = -11120.892524
Pressure trial 2: scale=1.0400000000000007
Pressure = 270.72838
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6978.0700996709320
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/2, step_param=1100
Pressure trial 1: scale=1.0375000000000008
Pressure = 2361.210988
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/3, step_param=1200
Pressure trial 1: scale=1.0375000000000008
Pressure = -2235.69958
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/4, step_param=1300
Pressure trial 1: scale=1.0375000000000008
Pressure = 1560.002771
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.0400000000000007
Pressure = 2768.39451
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0400000000000007
Pressure = 1330.45345
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0400000000000007
Pressure = 6012.130683
Pressure trial 2: scale=1.0500000000000007
Pressure = -24520.77361
Pressure trial 3: scale=1.0450000000000008
Pressure = -12346.42888
Pressure trial 4: scale=1.040000000000001
Pressure = 1700.28774
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1665.7007679968744 292.06337731887322
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/1, step_param=1000
Pressure trial 1: scale=1.0375000000000008
Pressure = -2508.535342
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1625, 1625, 1
Adaptive temp step = 100
1625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1713.0069726655213 122.72147078847571
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/2, step_param=1100
Pressure trial 1: scale=1.0375000000000008
Pressure = -6241.682186
Pressure trial 2: scale=1.0325000000000009
Pressure = 14662.45067
Pressure trial 3: scale=1.0350000000000008
Pressure = -3701.44984
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/3, step_param=1200
Pressure trial 1: scale=1.0350000000000008
Pressure = 650.001125
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/4, step_param=1300
Pressure trial 1: scale=1.0350000000000008
Pressure = 3582.678083
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1625, 1625, 4
Adaptive temp step = 100
1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1749.6251443063695 35.759029896072008
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1749.6251443063695        35.759029896072008     
 possibilities:
 current fit
           0   1749.6251443063695        35.759029896072008     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]    energy_slope  energy_dir  diffusion [cm^2/s]  spg  phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -5.551777         0.127423          990.375226   11.797748            1985.130652    0.00000045    up          0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -5.465784         0.192564          1496.670250  11.990646            16518.200415   -0.00000438   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   2.95761894e-08    Both original halves agree  11100         RESOLVED   
1625/1  -5.432866         0.210385          1635.180215  12.083916            18273.895600   -0.00000906   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1625/2  -5.422879         0.211483          1643.715455  12.190509            9398.795925    -0.00001379   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
1625/3  -5.428716         0.212344          1650.404445  12.147463            11839.705063   -0.00001237   down        4.53735207e-08           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
1625/4  -5.375879         0.211681          1645.251945  12.601974            -19327.467735  -0.00001184   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1750/1  -5.366829         0.227322          1766.822515  12.696537            -22859.293850  -0.00001612   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1750/2  -5.230294         0.222423          1728.743650  12.916418            11948.079770   0.00000306    up          2.05466895e-05           liquid  liquid      liquid       1.10870569e-05   3.00063221e-05    Both original halves agree  31200         RESOLVED   
1750/3  -5.214618         0.223275          1735.361095  13.123626            -2567.404053   0.00000105    up          2.19237885e-05           liquid  liquid      liquid       2.44909568e-05   1.93566201e-05    Both original halves agree  61300         RESOLVED   
1750/4  -5.380328         0.226361          1759.349830  12.423918            -1741.003316   -0.00000979   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1875/1  -5.179309         0.243784          1894.768235  13.323211            -6574.265618   0.00000610    up          3.97579972e-05           liquid  liquid      liquid       3.42619436e-05   3.62202778e-05    Both original halves agree  21100         RESOLVED   
1875/2  -5.188258         0.244140          1897.531045  13.255681            -4643.460232   0.00000921    up          4.67987037e-05           liquid  liquid      liquid       4.73227815e-05   3.90600704e-05    Both original halves agree  11200         RESOLVED   
1875/3  -5.196213         0.244316          1898.904780  13.233540            -6911.042250   0.00000798    up          2.91346523e-05           liquid  liquid      liquid       2.50605199e-05   3.32087846e-05    Both original halves agree  11300         RESOLVED   
1875/4  -5.181916         0.238335          1852.416575  13.250470            -1763.189023   0.00001202    up          3.64292788e-05           liquid  liquid      liquid       3.43688479e-05   3.84897096e-05    Both original halves agree  11400         RESOLVED   
2000/1  -5.156442         0.254267          1976.244925  13.381237            -2762.336667   0.00000726    up          6.63359165e-05           liquid  liquid      liquid       6.75732177e-05   6.50986153e-05    Both original halves agree  11100         RESOLVED   
500/1   -5.635208         0.064544          501.652945   11.547893            -1926.562080   0.00000015    up          0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/7adaadd7-523b-4f23-9a26-026c1fdc828e/AlNi3/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 56
Total wall time                 = 19:46:31
Total seconds                  = 71191
Total GPU hours                = 19.78
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 1749.6251443063695
STD_LMP = 35.75902989607201
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.41275170
  PBE_energy_eV_per_atom = -5.20864322
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 9.28970051e-03 eV/atom
  SEM_PBE_solid = 8.31916361e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.19531003
  PBE_energy_eV_per_atom = -4.99682217
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 8.52516151e-03 eV/atom
  SEM_PBE_liquid = 7.28981046e-03 eV/atom
DH_LMP_raw_PBE = 0.21744167 eV/atom
DH_LMP_PBE = 0.21744167 eV/atom
DH_PBE = 0.21182105 eV/atom
STD_DH_LMP_PBE = 1.26086048e-02 eV/atom
STD_DH_PBE = 1.10611853e-02 eV/atom
COV_DH_PBE_LMP = 1.38565125e-04 (eV/atom)^2
Cp_solid_PBE = 2.98962037e-04 eV/atom/K
Cp_liquid_PBE = 2.70551852e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.21182105 eV/atom
MT_PBE = 1704.39932525 K
STD_PBE = 37.73211502 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1749.6251443063695
STD_LMP = 35.75902989607201
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.41275170
  R2SCAN_energy_eV_per_atom = -10.75189863
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 9.28970051e-03 eV/atom
  SEM_R2SCAN_solid = 1.16729395e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.19531003
  R2SCAN_energy_eV_per_atom = -10.51742703
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 8.52516151e-03 eV/atom
  SEM_R2SCAN_liquid = 8.73203057e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.21744167 eV/atom
DH_LMP_R2SCAN = 0.21744167 eV/atom
DH_R2SCAN = 0.23447160 eV/atom
STD_DH_LMP_R2SCAN = 1.26086048e-02 eV/atom
STD_DH_R2SCAN = 1.45775812e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.80806939e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.98962037e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.70551852e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.23447160 eV/atom
MT_R2SCAN = 1886.65495695 K
STD_R2SCAN = 44.35711101 K
=== DFT corrections end ===

Submitted POSCAR

Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.

Job 7adaadd7-523b-4f23-9a26-026c1fdc828e

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files