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) | 12.472 | 11.856 | 10.643 | 90.00 | 99.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.343 | 12.142 | 10.317 | 90.00 | 98.97 | 90.00 | -1044.005 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 11.859 | 11.920 | 10.540 | 90.00 | 101.94 | 90.00 | -128547.267 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 12.474 | 11.864 | 10.646 | 90.00 | 99.84 | 90.00 | -1042.072 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.200 | 12.435 | 10.123 | 90.00 | 101.33 | 90.00 | -1044.019 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.698 | 12.273 | 10.336 | 90.00 | 104.58 | 90.00 | -128547.271 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.021 | 12.306 | 10.517 | 90.00 | 103.26 | 90.00 | -1041.976 eV | 1.75% | 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.