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) | 7.727 | 10.244 | 11.326 | 86.08 | 77.70 | 70.79 | - | - | Download CIF |
| MACE | P-1 (2) | 7.299 | 10.572 | 10.953 | 85.09 | 76.41 | 70.94 | -546.532 eV | 2.23% | Download CIF |
| MACE-OFF | P-1 (2) | 7.746 | 9.847 | 11.171 | 85.21 | 75.96 | 71.91 | -70226.468 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 7.733 | 10.247 | 11.340 | 86.04 | 77.63 | 70.80 | -544.078 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.100 | 10.238 | 11.278 | 86.28 | 78.29 | 71.76 | -546.370 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.408 | 10.027 | 11.373 | 85.30 | 75.68 | 73.25 | -70226.381 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.287 | 10.202 | 11.798 | 88.57 | 79.30 | 72.32 | -544.050 eV | 2.23% | 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.