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 | P21 (4) | 7.483 | 9.480 | 24.880 | 90.00 | 97.10 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 7.483 | 9.475 | 24.874 | 90.00 | 97.16 | 90.00 | -1182.409 eV | 0.02% | Download CIF |
| MACE-OFF | P21 (4) | 7.043 | 9.098 | 24.957 | 90.00 | 97.63 | 90.00 | -92914.542 kJ/mol | 1.75% | Download CIF |
| UMA | P21 (4) | 7.485 | 9.479 | 24.919 | 90.00 | 97.15 | 90.00 | -1181.148 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.189 | 9.394 | 24.939 | 90.00 | 96.88 | 90.00 | -1182.310 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.825 | 9.212 | 25.111 | 90.00 | 96.89 | 90.00 | -92914.261 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21 (4) | 6.987 | 9.567 | 25.286 | 90.00 | 97.51 | 90.00 | -1180.882 eV | 1.57% | 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.