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 | P-1 (2) | 5.736 | 11.509 | 12.038 | 96.10 | 98.31 | 101.17 | - | - | Download CIF |
| MACE | P-1 (2) | 5.657 | 11.692 | 12.003 | 83.60 | 83.45 | 77.45 | -448.169 eV | 5.27% | Download CIF |
| MACE-OFF Best | P-1 (2) | 5.786 | 11.420 | 12.150 | 96.72 | 98.23 | 101.93 | -88855.033 kJ/mol | 0.56% | Download CIF |
| UMA | P-1 (2) | 5.865 | 11.736 | 12.302 | 95.80 | 98.36 | 101.04 | -450.764 eV | 1.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.939 | 11.376 | 12.178 | 95.00 | 98.89 | 99.59 | -447.729 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.875 | 11.197 | 12.197 | 95.33 | 100.71 | 100.48 | -88854.965 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.988 | 11.447 | 12.323 | 94.88 | 99.16 | 99.84 | -450.728 eV | 1.53% | 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.