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) | 10.210 | 8.435 | 13.577 | 90.00 | 102.50 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.720 | 8.270 | 13.269 | 90.00 | 99.93 | 90.00 | -711.599 eV | 1.74% | Download CIF |
| MACE-OFF | P21 (4) | 9.986 | 8.219 | 13.329 | 90.00 | 102.12 | 90.00 | -94403.440 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 10.153 | 8.385 | 13.506 | 90.00 | 102.41 | 90.00 | -709.562 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 9.669 | 8.209 | 13.240 | 90.00 | 99.48 | 90.00 | -711.599 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.918 | 8.087 | 13.406 | 90.00 | 101.70 | 90.00 | -94403.419 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 10.060 | 8.280 | 13.586 | 90.00 | 102.45 | 90.00 | -709.491 eV | 0.57% | 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.