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Job 83d0b927-c2e7-4c52-ba27-4f6636174da7

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Job Information

Name
unnamed_structure
MLP
MatterSim-v1.0.0-5M
Materials Project
mp-3536
Status
Rejected: 24-hour limit
Worker
Created
20261015 16:51:11
Updated
20261015 16:51:11

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 
Mg2 Al4 O8
1.0
   4.9482089900000004    0.0000000000000000    2.8568488300000001
   1.6494030000000000    4.6652156800000002    2.8568488300000001
   0.0000000000000000    0.0000000000000000    5.7136996499999997
Mg Al O
2 4 8
direct
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Mg
   0.8750000000000000    0.8750000000000000    0.8750000000000000 Mg
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Al
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Al
   0.5000000000000000   -0.0000000000000000    0.5000000000000000 Al
   0.7362793399999999    0.7362793399999999    0.7362793399999999 O
   0.2637206600000000    0.2637206600000000    0.7088390200000000 O
   0.2637206600000000    0.7088390200000000    0.2637206600000000 O
   0.7088390200000000    0.2637206600000000    0.2637206600000000 O
   0.7362793399999999    0.2911609800000000    0.7362793399999999 O
   0.2911609800000000    0.7362793399999999    0.7362793399999999 O
   0.2637206600000000    0.2637206600000000    0.2637206600000000 O
   0.7362793399999999    0.7362793399999999    0.2911609800000000 O

Returned Output Files

No output files have been received yet.