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) | 14.297 | 8.107 | 19.250 | 90.00 | 122.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.283 | 7.659 | 19.263 | 90.00 | 123.46 | 90.00 | -1273.357 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 13.835 | 7.671 | 19.326 | 90.00 | 122.55 | 90.00 | -121373.602 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 14.248 | 8.051 | 19.198 | 90.00 | 122.05 | 90.00 | -1268.756 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.512 | 7.547 | 19.086 | 90.00 | 124.05 | 90.00 | -1273.573 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.647 | 7.773 | 19.562 | 90.00 | 122.65 | 90.00 | -121373.247 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.839 | 8.103 | 19.811 | 90.00 | 123.28 | 90.00 | -1268.337 eV | 1.14% | 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.