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 (4) | 8.480 | 11.266 | 12.360 | 90.00 | 102.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.452 | 11.191 | 12.345 | 90.00 | 102.45 | 90.00 | -773.133 eV | 0.21% | Download CIF |
| MACE-OFF | P21 (4) | 8.395 | 11.142 | 12.222 | 90.00 | 102.18 | 90.00 | -101550.434 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21 (4) | 8.498 | 11.295 | 12.388 | 90.00 | 102.25 | 90.00 | -770.399 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 8.253 | 10.943 | 12.602 | 90.00 | 105.25 | 90.00 | -773.384 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.208 | 11.389 | 11.949 | 90.00 | 100.51 | 90.00 | -101550.442 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 7.900 | 12.735 | 11.854 | 90.00 | 97.26 | 90.00 | -770.192 eV | 4.45% | 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.