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 | P1 (1) | 5.283 | 10.535 | 18.544 | 84.25 | 85.86 | 89.55 | - | - | Download CIF |
| MACE | P1 (1) | 5.245 | 10.373 | 18.397 | 83.20 | 85.85 | 89.99 | -659.210 eV | 0.65% | Download CIF |
| MACE-OFF | P1 (1) | 5.051 | 10.282 | 17.967 | 84.40 | 85.76 | 89.08 | -73775.493 kJ/mol | 1.72% | Download CIF |
| UMA Best | P1 (1) | 5.256 | 10.490 | 18.466 | 84.24 | 85.93 | 89.54 | -657.826 eV | 0.23% | Download CIF |
| GAFF+MACE | P1 (1) | 5.122 | 10.372 | 18.564 | 95.59 | 97.85 | 92.64 | -658.936 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.061 | 10.326 | 18.199 | 95.04 | 97.46 | 92.67 | -73775.444 kJ/mol | 3.70% | Download CIF |
| GAFF+UMA | P1 (1) | 5.193 | 10.431 | 18.513 | 94.95 | 97.98 | 92.66 | -657.748 eV | 2.88% | 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.