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) | 7.633 | 8.055 | 24.725 | 90.00 | 99.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.657 | 8.352 | 24.440 | 90.00 | 99.15 | 90.00 | -1031.114 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 7.532 | 7.607 | 24.446 | 90.00 | 97.09 | 90.00 | -101910.121 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 7.636 | 8.109 | 24.375 | 90.00 | 98.64 | 90.00 | -1027.138 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.360 | 7.807 | 25.822 | 90.00 | 98.18 | 90.00 | -1033.195 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.472 | 7.465 | 25.083 | 90.00 | 98.05 | 90.00 | -101912.468 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.509 | 7.773 | 25.234 | 90.00 | 98.46 | 90.00 | -1029.777 eV | 1.26% | 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.