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) | 10.408 | 6.580 | 12.464 | 90.00 | 100.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.263 | 6.361 | 12.116 | 90.00 | 101.88 | 90.00 | -591.403 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 10.252 | 6.540 | 12.229 | 90.00 | 101.02 | 90.00 | -54451.977 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 10.404 | 6.529 | 12.454 | 90.00 | 100.96 | 90.00 | -589.380 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 10.294 | 6.651 | 11.609 | 90.00 | 102.38 | 90.00 | -591.243 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.335 | 6.812 | 11.780 | 90.00 | 102.46 | 90.00 | -54451.869 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21 (4) | 10.503 | 6.768 | 12.146 | 90.00 | 102.37 | 90.00 | -589.145 eV | 1.20% | 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.