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) | 37.979 | 14.589 | 21.471 | 90.00 | 119.85 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 37.349 | 14.296 | 21.077 | 90.00 | 119.74 | 90.00 | -5759.808 eV | 0.93% | Download CIF |
| MACE-OFF | C2 (5) | 37.352 | 14.476 | 21.470 | 90.00 | 121.04 | 90.00 | -598497.184 kJ/mol | 0.52% | Download CIF |
| UMA Best | C2 (5) | 37.981 | 14.588 | 21.473 | 90.00 | 119.85 | 90.00 | -5738.599 eV | 0.00% | Download CIF |
| GAFF+MACE | C2 (5) | 37.285 | 14.316 | 21.020 | 90.00 | 119.61 | 90.00 | -5759.814 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 37.237 | 14.396 | 21.244 | 90.00 | 120.48 | 90.00 | -598497.102 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | C2 (5) | 38.051 | 14.495 | 21.357 | 90.00 | 119.48 | 90.00 | -5738.199 eV | 0.26% | 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.