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/c (14) | 10.587 | 11.781 | 7.943 | 90.00 | 97.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.252 | 11.947 | 7.580 | 90.00 | 98.30 | 90.00 | -643.717 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.407 | 11.533 | 7.874 | 90.00 | 99.15 | 90.00 | -64708.756 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 10.633 | 11.810 | 7.953 | 90.00 | 97.90 | 90.00 | -640.807 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.061 | 11.248 | 7.701 | 90.00 | 104.68 | 90.00 | -643.436 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.277 | 10.713 | 7.980 | 90.00 | 105.39 | 90.00 | -64708.721 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.329 | 11.190 | 8.114 | 90.00 | 102.78 | 90.00 | -640.711 eV | 2.81% | 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.