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) | 7.352 | 10.415 | 10.512 | 90.91 | 90.19 | 99.03 | - | - | Download CIF |
| MACE | P-1 (2) | 7.542 | 9.875 | 10.664 | 88.15 | 84.87 | 88.40 | -532.419 eV | 3.27% | Download CIF |
| MACE-OFF | P-1 (2) | 6.855 | 9.679 | 10.380 | 85.46 | 88.52 | 76.48 | -71907.776 kJ/mol | 5.26% | Download CIF |
| UMA Best | P-1 (2) | 7.351 | 10.414 | 10.508 | 90.95 | 90.15 | 99.04 | -531.483 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.405 | 10.274 | 10.452 | 87.52 | 88.79 | 83.07 | -532.034 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.175 | 10.210 | 10.288 | 88.29 | 81.28 | 88.49 | -72401.064 kJ/mol | 3.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.298 | 10.358 | 10.449 | 88.76 | 89.37 | 81.64 | -531.439 eV | 2.20% | 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.