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) | 6.443 | 30.334 | 8.608 | 90.00 | 97.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.358 | 30.038 | 8.384 | 90.00 | 96.88 | 90.00 | -1120.898 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.278 | 29.922 | 8.428 | 90.00 | 96.08 | 90.00 | -127057.598 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 6.444 | 30.347 | 8.611 | 90.00 | 97.39 | 90.00 | -1116.547 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.562 | 29.824 | 8.220 | 90.00 | 96.70 | 90.00 | -1121.092 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.523 | 29.632 | 8.362 | 90.00 | 96.67 | 90.00 | -127057.189 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.658 | 30.103 | 8.490 | 90.00 | 97.41 | 90.00 | -1116.171 eV | 0.91% | 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.