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) | 10.470 | 20.062 | 7.586 | 90.00 | 106.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.990 | 19.466 | 7.481 | 90.00 | 105.65 | 90.00 | -1021.137 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 10.128 | 19.416 | 7.448 | 90.00 | 106.02 | 90.00 | -118627.469 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 10.277 | 19.933 | 7.552 | 90.00 | 106.08 | 90.00 | -1016.335 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.970 | 19.356 | 7.456 | 90.00 | 105.36 | 90.00 | -1021.112 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.093 | 19.106 | 7.419 | 90.00 | 105.46 | 90.00 | -118627.559 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.294 | 19.747 | 7.533 | 90.00 | 105.36 | 90.00 | -1016.295 eV | 0.77% | 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.