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 | P1 (1) | 7.646 | 10.085 | 15.490 | 78.73 | 88.31 | 80.70 | - | - | Download CIF |
| MACE | P1 (1) | 7.248 | 9.873 | 14.480 | 78.53 | 87.73 | 79.06 | -733.299 eV | 2.53% | Download CIF |
| MACE-OFF | P1 (1) | 7.311 | 9.912 | 14.925 | 79.75 | 88.75 | 79.15 | -86407.383 kJ/mol | 1.90% | Download CIF |
| UMA Best | P1 (1) | 7.565 | 10.040 | 15.403 | 79.23 | 88.32 | 80.42 | -729.167 eV | 0.42% | Download CIF |
| GAFF+MACE | P1 (1) | 7.139 | 9.942 | 14.680 | 77.12 | 86.28 | 75.56 | -733.321 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.319 | 9.808 | 15.254 | 78.25 | 86.87 | 76.41 | -86407.341 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P1 (1) | 7.519 | 9.906 | 15.529 | 78.69 | 87.15 | 76.95 | -729.146 eV | 1.07% | 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.