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) | 10.450 | 12.613 | 15.312 | 90.00 | 98.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.327 | 12.397 | 15.038 | 90.00 | 98.76 | 90.00 | -1315.062 eV | 0.85% | Download CIF |
| MACE-OFF | P21 (4) | 10.125 | 12.473 | 15.218 | 90.00 | 96.07 | 90.00 | -131758.996 kJ/mol | 0.98% | Download CIF |
| UMA | P21 (4) | 10.277 | 12.600 | 15.443 | 90.00 | 97.38 | 90.00 | -1305.656 eV | 0.49% | Download CIF |
| GAFF+MACE | P21 (4) | 10.282 | 12.310 | 14.998 | 90.00 | 99.10 | 90.00 | -1315.223 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.180 | 12.482 | 15.176 | 90.00 | 97.21 | 90.00 | -131759.015 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA Best | P21 (4) | 10.437 | 12.603 | 15.306 | 90.00 | 98.03 | 90.00 | -1305.897 eV | 0.04% | 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.