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) | 10.247 | 7.771 | 12.230 | 90.00 | 107.45 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 10.209 | 7.670 | 12.131 | 90.00 | 107.92 | 90.00 | -560.354 eV | 0.46% | Download CIF |
| MACE-OFF | C2 (5) | 9.907 | 7.776 | 12.296 | 90.00 | 108.46 | 90.00 | -85637.375 kJ/mol | 0.75% | Download CIF |
| UMA Best | C2 (5) | 10.270 | 7.747 | 12.232 | 90.00 | 107.55 | 90.00 | -560.394 eV | 0.10% | Download CIF |
| GAFF+MACE | C2 (5) | 10.252 | 7.598 | 12.338 | 90.00 | 109.32 | 90.00 | -560.343 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 9.972 | 7.620 | 12.540 | 90.00 | 108.84 | 90.00 | -85637.342 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2 (5) | 10.356 | 7.624 | 12.490 | 90.00 | 109.43 | 90.00 | -560.352 eV | 1.03% | 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.