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) | 14.413 | 16.305 | 9.453 | 90.00 | 103.11 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.362 | 16.192 | 9.447 | 90.00 | 103.33 | 90.00 | -1478.165 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 14.020 | 16.059 | 9.055 | 90.00 | 103.13 | 90.00 | -151874.480 kJ/mol | 1.41% | Download CIF |
| UMA | P21/c (14) | 14.369 | 16.293 | 9.359 | 90.00 | 103.46 | 90.00 | -1474.427 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.901 | 16.256 | 9.684 | 90.00 | 103.18 | 90.00 | -1477.956 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.660 | 16.037 | 9.398 | 90.00 | 103.20 | 90.00 | -151874.420 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.910 | 16.205 | 9.665 | 90.00 | 103.62 | 90.00 | -1474.178 eV | 1.10% | 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.