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) | 7.576 | 9.688 | 9.905 | 100.17 | 99.61 | 95.81 | - | - | Download CIF |
| MACE | P-1 (2) | 7.486 | 9.654 | 9.743 | 100.90 | 98.97 | 95.49 | -480.251 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 7.458 | 9.500 | 9.638 | 98.80 | 101.66 | 92.84 | -58972.866 kJ/mol | 1.62% | Download CIF |
| UMA Best | P-1 (2) | 7.562 | 9.705 | 9.912 | 100.08 | 99.33 | 95.93 | -478.282 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.527 | 9.574 | 9.737 | 100.98 | 96.73 | 97.39 | -480.248 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.484 | 9.346 | 9.765 | 99.20 | 100.64 | 93.30 | -58972.844 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.647 | 9.475 | 10.161 | 100.48 | 94.41 | 100.19 | -478.206 eV | 1.87% | 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.