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) | 7.136 | 7.281 | 11.654 | 87.88 | 72.19 | 82.80 | - | - | Download CIF |
| MACE | P-1 (2) | 6.805 | 7.050 | 11.288 | 92.11 | 104.32 | 98.20 | -373.054 eV | 6.62% | Download CIF |
| MACE-OFF | P-1 (2) | 7.072 | 7.213 | 11.438 | 88.17 | 73.03 | 83.65 | -35497.366 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 7.136 | 7.284 | 11.657 | 87.86 | 72.19 | 82.81 | -372.476 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.783 | 7.075 | 12.507 | 84.50 | 77.66 | 87.12 | -373.002 eV | 6.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.820 | 7.111 | 12.663 | 97.74 | 102.08 | 92.43 | -35497.307 kJ/mol | 9.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.082 | 7.262 | 12.559 | 98.40 | 102.29 | 93.66 | -372.305 eV | 8.57% | 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.