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Job b86f9d3f-9bac-4e2d-be69-23c8f2ea621a

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Job Information

Name
unnamed_structure
MLP
MatterSim-v1.0.0-5M
Materials Project
mp-569803
Status
Rejected: 24-hour limit
Worker
Created
20261014 20:25:20
Updated
20261014 20:25:20

Melting Temperature

Not available yet
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— 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 ΔHuMLIP/Tm,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 Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— 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

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
SLUSCHI Output
Download SLUSCHI.out

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Error

Rate limit: one job per email every 24 hours.
Submitted POSCAR 
B8 W4
1.0
   3.0151549400000000   -0.0000000000000000   -0.0000000000000000
  -1.5075774700000000    2.6112006800000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000   13.9567110999999997
B W
8 4
direct
   0.3333330000000000    0.6666670000000000    0.5232806900000000 B
   0.6666670000000000    0.3333330000000000    0.4767193100000000 B
   0.0000000000000000    0.0000000000000000    0.2500000000000000 B
   0.3333330000000000    0.6666670000000000    0.9767193100000000 B
   0.6666670000000000    0.3333330000000000    0.2500000000000000 B
   0.6666670000000000    0.3333330000000000    0.0232806900000000 B
   0.3333330000000000    0.6666670000000000    0.7500000000000000 B
   0.0000000000000000    0.0000000000000000    0.7500000000000000 B
   0.3333330000000000    0.6666670000000000    0.1355781800000000 W
   0.6666670000000000    0.3333330000000000    0.6355771800000000 W
   0.3333330000000000    0.6666670000000000    0.3644218200000000 W
   0.6666670000000000    0.3333330000000000    0.8644228200000000 W

Returned Output Files

No output files have been received yet.