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) | 11.478 | 14.677 | 10.854 | 90.00 | 115.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.683 | 14.742 | 10.391 | 90.00 | 116.28 | 90.00 | -1120.895 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 11.115 | 14.698 | 10.365 | 90.00 | 112.95 | 90.00 | -136815.583 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 11.481 | 14.685 | 10.858 | 90.00 | 115.81 | 90.00 | -1115.430 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.593 | 14.810 | 10.333 | 90.00 | 115.00 | 90.00 | -1120.913 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.106 | 14.733 | 10.323 | 90.00 | 112.45 | 90.00 | -136815.586 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.445 | 14.859 | 10.651 | 90.00 | 114.03 | 90.00 | -1115.311 eV | 0.73% | 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.