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) | 7.471 | 10.777 | 7.642 | 90.00 | 103.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.171 | 10.340 | 7.469 | 90.00 | 105.76 | 90.00 | -404.655 eV | 1.90% | Download CIF |
| MACE-OFF | P21 (4) | 7.322 | 10.685 | 7.683 | 90.00 | 102.83 | 90.00 | -69384.291 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 7.527 | 10.846 | 7.703 | 90.00 | 103.80 | 90.00 | -400.522 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 7.598 | 9.914 | 7.605 | 90.00 | 104.04 | 90.00 | -404.515 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.623 | 10.303 | 7.631 | 90.00 | 102.41 | 90.00 | -69384.026 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21 (4) | 7.761 | 10.419 | 7.846 | 90.00 | 103.20 | 90.00 | -400.248 eV | 1.70% | 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.