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) | 15.307 | 12.235 | 19.302 | 90.00 | 91.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.306 | 12.136 | 19.043 | 90.00 | 90.75 | 90.00 | -547.675 eV | 0.41% | Download CIF |
| MACE-OFF Best | P21 (4) | 15.307 | 12.159 | 19.266 | 90.00 | 91.12 | 90.00 | -69575.610 kJ/mol | 0.15% | Download CIF |
| UMA | P21 (4) | 15.320 | 12.140 | 19.218 | 90.00 | 91.05 | 90.00 | -546.322 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 9.377 | 10.347 | 9.630 | 90.00 | 104.73 | 90.00 | -551.150 eV | 18.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.509 | 10.402 | 9.664 | 90.00 | 105.70 | 90.00 | -69577.218 kJ/mol | 18.47% | Download CIF |
| GAFF+UMA | P21 (4) | 15.220 | 12.087 | 19.230 | 90.00 | 90.88 | 90.00 | -546.950 eV | 0.39% | 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.