HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.608 | 17.928 | 13.511 | 90.00 | 97.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.881 | 17.370 | 13.716 | 90.00 | 98.56 | 90.00 | -1187.278 eV | 2.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.494 | 17.620 | 13.267 | 90.00 | 98.50 | 90.00 | -147432.522 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.585 | 17.821 | 13.463 | 90.00 | 98.15 | 90.00 | -1181.332 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.232 | 17.542 | 13.311 | 90.00 | 97.86 | 90.00 | -1186.929 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.467 | 17.587 | 13.320 | 90.00 | 97.59 | 90.00 | -147432.497 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.585 | 17.734 | 13.589 | 90.00 | 97.21 | 90.00 | -1181.064 eV | 0.36% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.