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) | 10.389 | 11.280 | 13.711 | 96.04 | 111.96 | 93.04 | - | - | Download CIF |
| MACE | P1 (1) | 10.158 | 11.443 | 13.441 | 93.72 | 111.81 | 93.93 | -985.980 eV | 1.25% | Download CIF |
| MACE-OFF | P1 (1) | 10.296 | 10.994 | 13.602 | 96.18 | 111.94 | 92.99 | -96958.575 kJ/mol | 0.72% | Download CIF |
| UMA Best | P1 (1) | 10.412 | 11.318 | 13.736 | 96.19 | 112.00 | 93.05 | -981.181 eV | 0.14% | Download CIF |
| GAFF+MACE | P1 (1) | 10.047 | 11.733 | 13.422 | 84.94 | 68.05 | 85.62 | -985.966 eV | 7.35% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.216 | 10.960 | 13.545 | 95.84 | 111.97 | 93.49 | -96958.580 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P1 (1) | 10.258 | 11.369 | 13.668 | 95.66 | 111.74 | 93.78 | -981.160 eV | 0.52% | 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.