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) | 10.010 | 17.792 | 13.883 | 90.00 | 127.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.727 | 18.349 | 13.349 | 90.00 | 128.60 | 90.00 | -1310.279 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.865 | 15.799 | 12.818 | 90.00 | 129.25 | 90.00 | -135990.739 kJ/mol | 3.57% | Download CIF |
| UMA | P21/c (14) | 9.926 | 17.736 | 13.720 | 90.00 | 126.90 | 90.00 | -1303.111 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.684 | 18.391 | 13.338 | 90.00 | 128.33 | 90.00 | -1310.268 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.609 | 17.330 | 13.438 | 90.00 | 126.57 | 90.00 | -137429.387 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.921 | 17.858 | 13.737 | 90.00 | 126.98 | 90.00 | -1302.971 eV | 0.41% | 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.