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) | 5.589 | 11.938 | 13.384 | 65.74 | 80.22 | 87.13 | - | - | Download CIF |
| MACE | P-1 (2) | 5.424 | 11.835 | 12.989 | 65.71 | 81.89 | 87.96 | -533.864 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 5.489 | 11.711 | 13.228 | 66.07 | 80.28 | 87.21 | -66343.287 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 5.591 | 11.938 | 13.385 | 65.75 | 80.23 | 87.14 | -533.425 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.475 | 11.705 | 13.408 | 66.63 | 79.71 | 87.30 | -533.793 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.393 | 11.567 | 13.746 | 114.65 | 97.51 | 94.89 | -66343.252 kJ/mol | 8.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.513 | 11.772 | 13.702 | 65.47 | 78.53 | 85.98 | -533.388 eV | 1.14% | 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.