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) | 7.561 | 13.715 | 8.927 | 90.00 | 102.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.404 | 13.276 | 8.235 | 90.00 | 101.07 | 90.00 | -577.302 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 7.721 | 12.728 | 8.168 | 90.00 | 97.73 | 90.00 | -84807.716 kJ/mol | 3.40% | Download CIF |
| UMA Best | P21/c (14) | 7.642 | 13.775 | 8.967 | 90.00 | 102.33 | 90.00 | -572.154 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.532 | 13.178 | 8.127 | 90.00 | 100.05 | 90.00 | -577.316 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.627 | 12.951 | 8.195 | 90.00 | 98.30 | 90.00 | -84807.447 kJ/mol | 2.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.790 | 13.705 | 8.918 | 90.00 | 102.17 | 90.00 | -571.885 eV | 0.55% | 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.