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) | 8.127 | 13.129 | 20.314 | 88.68 | 79.51 | 81.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.991 | 13.059 | 19.968 | 90.33 | 96.15 | 100.77 | -1226.195 eV | 4.12% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.142 | 13.153 | 20.345 | 88.65 | 79.44 | 81.57 | -273323.921 kJ/mol | 0.10% | Download CIF |
| UMA | P-1 (2) | 8.263 | 13.463 | 20.845 | 88.74 | 79.50 | 81.63 | -1218.667 eV | 1.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.991 | 12.609 | 20.894 | 89.24 | 82.81 | 81.95 | -1225.522 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.314 | 13.130 | 20.499 | 87.87 | 79.82 | 80.98 | -273323.994 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.282 | 13.234 | 21.247 | 88.81 | 79.44 | 81.28 | -1218.612 eV | 1.27% | 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.