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 | P212121 (19) | 7.808 | 10.283 | 19.244 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.510 | 10.125 | 18.934 | 90.00 | 90.00 | 90.00 | -1009.174 eV | 1.16% | Download CIF |
| MACE-OFF | P212121 (19) | 7.583 | 9.978 | 18.951 | 90.00 | 90.00 | 90.00 | -102344.594 kJ/mol | 1.23% | Download CIF |
| UMA Best | P212121 (19) | 7.810 | 10.284 | 19.244 | 90.00 | 90.00 | 90.00 | -1004.222 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.532 | 10.097 | 18.858 | 90.00 | 90.00 | 90.00 | -1009.071 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.682 | 9.945 | 18.877 | 90.00 | 90.00 | 90.00 | -102344.548 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.786 | 10.112 | 19.065 | 90.00 | 90.00 | 90.00 | -1004.130 eV | 0.48% | 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.