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) | 5.348 | 10.351 | 12.558 | 97.80 | 98.53 | 99.75 | - | - | Download CIF |
| MACE | P-1 (2) | 5.228 | 10.314 | 12.438 | 97.47 | 98.98 | 99.46 | -456.442 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 5.255 | 10.376 | 11.816 | 98.44 | 94.75 | 101.12 | -51716.475 kJ/mol | 1.85% | Download CIF |
| UMA Best | P-1 (2) | 5.352 | 10.360 | 12.571 | 97.79 | 98.53 | 99.74 | -455.686 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.740 | 10.539 | 13.083 | 80.07 | 89.89 | 80.23 | -456.431 eV | 7.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.013 | 10.611 | 12.025 | 99.12 | 94.65 | 93.75 | -51716.328 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.135 | 10.867 | 12.309 | 99.86 | 93.08 | 94.00 | -455.452 eV | 3.05% | 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.