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) | 6.612 | 10.418 | 13.072 | 91.05 | 95.02 | 95.58 | - | - | Download CIF |
| MACE | P-1 (2) | 6.554 | 10.419 | 12.684 | 90.97 | 93.84 | 95.77 | -603.300 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 6.315 | 10.323 | 12.774 | 89.95 | 84.19 | 84.31 | -68620.086 kJ/mol | 3.43% | Download CIF |
| UMA Best | P-1 (2) | 6.600 | 10.379 | 13.030 | 91.06 | 94.95 | 95.65 | -601.356 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.745 | 10.506 | 12.259 | 89.60 | 86.81 | 82.96 | -603.304 eV | 3.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.501 | 10.333 | 12.614 | 91.30 | 94.43 | 96.30 | -68619.985 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.631 | 10.383 | 12.852 | 92.25 | 94.31 | 96.20 | -601.280 eV | 0.62% | 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.