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) | 8.506 | 5.702 | 12.074 | 90.00 | 90.57 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.481 | 5.636 | 11.856 | 90.00 | 90.62 | 90.00 | -399.309 eV | 0.55% | Download CIF |
| MACE-OFF | P21 (4) | 8.526 | 5.535 | 11.850 | 90.00 | 92.19 | 90.00 | -47425.119 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 8.511 | 5.706 | 12.083 | 90.00 | 90.60 | 90.00 | -398.395 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.638 | 5.706 | 11.531 | 90.00 | 93.59 | 90.00 | -399.300 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.576 | 5.546 | 11.757 | 90.00 | 93.53 | 90.00 | -47425.140 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 8.881 | 5.775 | 11.692 | 90.00 | 95.81 | 90.00 | -398.326 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.