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 | C2 (5) | 14.930 | 6.943 | 15.804 | 90.00 | 90.33 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 14.505 | 6.807 | 15.537 | 90.00 | 90.79 | 90.00 | -1057.204 eV | 1.13% | Download CIF |
| MACE-OFF | C2 (5) | 14.290 | 6.833 | 15.468 | 90.00 | 91.73 | 90.00 | -122778.880 kJ/mol | 1.46% | Download CIF |
| UMA Best | C2 (5) | 14.927 | 6.943 | 15.802 | 90.00 | 90.33 | 90.00 | -1053.408 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 14.507 | 6.793 | 15.441 | 90.00 | 90.85 | 90.00 | -1057.237 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.409 | 6.787 | 15.440 | 90.00 | 90.30 | 90.00 | -122778.786 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2 (5) | 14.856 | 6.888 | 15.678 | 90.00 | 90.17 | 90.00 | -1053.359 eV | 0.36% | 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.