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) | 9.602 | 7.528 | 16.923 | 90.00 | 99.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.520 | 7.294 | 16.955 | 90.00 | 101.18 | 90.00 | -763.613 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 9.304 | 7.301 | 16.802 | 90.00 | 99.88 | 90.00 | -109247.139 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.610 | 7.532 | 16.939 | 90.00 | 99.87 | 90.00 | -755.874 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.384 | 7.136 | 17.239 | 90.00 | 99.59 | 90.00 | -763.630 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.421 | 7.162 | 16.938 | 90.00 | 100.67 | 90.00 | -109247.127 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.593 | 7.536 | 17.023 | 90.00 | 99.88 | 90.00 | -755.827 eV | 0.13% | 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.