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) | 7.110 | 9.990 | 14.025 | 79.24 | 76.16 | 81.73 | - | - | Download CIF |
| MACE | P-1 (2) | 7.030 | 9.843 | 13.478 | 81.66 | 77.60 | 82.93 | -630.365 eV | 1.55% | Download CIF |
| MACE-OFF | P-1 (2) | 6.821 | 9.434 | 13.962 | 83.62 | 78.78 | 89.29 | -70473.487 kJ/mol | 3.03% | Download CIF |
| UMA Best | P-1 (2) | 7.083 | 9.988 | 14.015 | 79.41 | 76.42 | 81.83 | -626.828 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.779 | 10.321 | 13.237 | 87.68 | 76.10 | 83.25 | -630.363 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.961 | 10.018 | 13.224 | 88.48 | 77.46 | 84.57 | -70473.253 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.148 | 10.137 | 13.464 | 93.18 | 104.75 | 91.90 | -626.662 eV | 5.88% | 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.