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) | 8.186 | 9.364 | 13.357 | 95.29 | 91.56 | 97.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.974 | 9.300 | 13.110 | 96.81 | 94.01 | 99.24 | -700.143 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.583 | 8.583 | 11.432 | 86.62 | 88.98 | 84.05 | -75923.203 kJ/mol | 7.27% | Download CIF |
| UMA Best | P-1 (2) | 8.162 | 9.344 | 13.318 | 95.27 | 91.54 | 97.06 | -696.571 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.935 | 9.408 | 13.070 | 97.00 | 94.61 | 99.47 | -700.156 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.977 | 9.115 | 12.978 | 94.33 | 92.23 | 96.66 | -76835.014 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.120 | 9.297 | 13.256 | 95.24 | 91.88 | 96.76 | -696.541 eV | 0.44% | 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.