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) | 9.401 | 5.492 | 9.315 | 90.00 | 105.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.325 | 5.829 | 9.219 | 90.00 | 106.71 | 90.00 | -305.508 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 8.721 | 5.432 | 9.551 | 90.00 | 90.25 | 90.00 | -56435.454 kJ/mol | 3.25% | Download CIF |
| UMA Best | P21/c (14) | 9.372 | 5.623 | 9.537 | 90.00 | 105.52 | 90.00 | -303.854 eV | 0.87% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.615 | 5.574 | 9.595 | 90.00 | 114.15 | 90.00 | -305.331 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.703 | 4.796 | 11.189 | 90.00 | 122.26 | 90.00 | -56434.961 kJ/mol | 7.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.433 | 5.395 | 11.322 | 90.00 | 121.76 | 90.00 | -303.452 eV | 5.42% | 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.