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) | 8.249 | 14.263 | 16.193 | 90.00 | 97.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.122 | 14.398 | 15.670 | 90.00 | 101.68 | 90.00 | -1273.015 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 7.951 | 14.062 | 16.116 | 90.00 | 97.95 | 90.00 | -175607.792 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 8.241 | 14.247 | 16.185 | 90.00 | 97.48 | 90.00 | -1264.866 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.115 | 14.420 | 15.669 | 90.00 | 101.98 | 90.00 | -1273.011 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.021 | 14.045 | 16.025 | 90.00 | 98.08 | 90.00 | -175607.782 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 8.272 | 14.240 | 16.075 | 90.00 | 97.63 | 90.00 | -1264.798 eV | 0.21% | 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.