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) | 10.410 | 8.868 | 11.649 | 90.00 | 101.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.967 | 8.728 | 11.435 | 90.00 | 101.24 | 90.00 | -707.353 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 10.194 | 8.634 | 11.614 | 90.00 | 102.47 | 90.00 | -80221.523 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 10.414 | 8.870 | 11.655 | 90.00 | 101.54 | 90.00 | -703.017 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.944 | 8.674 | 11.469 | 90.00 | 102.40 | 90.00 | -707.339 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.125 | 8.573 | 11.653 | 90.00 | 103.83 | 90.00 | -80221.508 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21 (4) | 10.386 | 8.845 | 11.751 | 90.00 | 104.69 | 90.00 | -702.860 eV | 0.52% | 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.