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) | 7.684 | 16.317 | 22.267 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.299 | 16.497 | 21.598 | 90.00 | 90.00 | 90.00 | -1766.177 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 7.616 | 16.086 | 21.829 | 90.00 | 90.00 | 90.00 | -219981.802 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 7.685 | 16.321 | 22.269 | 90.00 | 90.00 | 90.00 | -1758.832 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.278 | 16.704 | 21.446 | 90.00 | 90.00 | 90.00 | -1766.164 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.639 | 16.863 | 20.831 | 90.00 | 90.00 | 90.00 | -219981.536 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.698 | 16.989 | 21.196 | 90.00 | 90.00 | 90.00 | -1758.457 eV | 1.52% | 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.