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) | 4.691 | 10.752 | 12.384 | 90.00 | 90.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.679 | 10.430 | 12.169 | 90.00 | 90.03 | 90.00 | -425.102 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 4.649 | 10.604 | 12.252 | 90.00 | 90.50 | 90.00 | -49787.038 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21 (4) | 4.695 | 10.765 | 12.395 | 90.00 | 90.30 | 90.00 | -424.267 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 4.804 | 10.708 | 11.573 | 90.00 | 91.04 | 90.00 | -425.084 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.704 | 10.828 | 11.714 | 90.00 | 90.85 | 90.00 | -49787.023 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 4.837 | 11.190 | 11.835 | 90.00 | 90.52 | 90.00 | -424.203 eV | 1.96% | 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.