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) | 14.503 | 19.468 | 7.136 | 90.00 | 97.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.368 | 18.856 | 7.273 | 90.00 | 97.97 | 90.00 | -1297.658 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 14.552 | 18.858 | 6.969 | 90.00 | 97.53 | 90.00 | -163105.849 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 14.516 | 19.450 | 7.135 | 90.00 | 97.83 | 90.00 | -1297.106 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.490 | 18.625 | 7.207 | 90.00 | 96.09 | 90.00 | -1297.587 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.525 | 18.510 | 7.065 | 90.00 | 95.26 | 90.00 | -163105.784 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.655 | 18.860 | 7.151 | 90.00 | 93.59 | 90.00 | -1297.014 eV | 1.13% | 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.