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 | P-1 (2) | 10.377 | 10.442 | 10.443 | 82.56 | 62.28 | 60.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.951 | 10.072 | 10.091 | 116.79 | 96.88 | 110.46 | -539.767 eV | 12.83% | Download CIF |
| MACE-OFF | P-1 (2) | 10.027 | 10.179 | 10.297 | 82.68 | 61.63 | 63.51 | -93391.041 kJ/mol | 1.56% | Download CIF |
| UMA | P-1 (2) | 10.395 | 10.452 | 10.458 | 82.58 | 60.49 | 62.28 | -536.681 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.042 | 10.075 | 10.311 | 111.28 | 117.18 | 96.54 | -539.374 eV | 12.41% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 10.362 | 10.390 | 10.417 | 82.29 | 60.72 | 60.43 | -93390.839 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.482 | 10.489 | 10.544 | 60.33 | 82.02 | 60.45 | -536.478 eV | 4.30% | 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.