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) | 11.229 | 14.397 | 17.555 | 103.15 | 102.34 | 101.17 | - | - | Download CIF |
| MACE | P-1 (2) | 10.955 | 14.210 | 17.339 | 104.13 | 101.72 | 100.15 | -1678.127 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 10.930 | 14.351 | 17.050 | 102.32 | 102.21 | 102.04 | -211067.997 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 11.230 | 14.402 | 17.551 | 103.12 | 102.35 | 101.19 | -1672.420 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.911 | 14.343 | 17.344 | 105.15 | 102.19 | 99.85 | -1678.151 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.966 | 14.390 | 16.912 | 101.86 | 102.84 | 102.11 | -211067.902 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.154 | 14.646 | 17.387 | 104.33 | 102.82 | 101.42 | -1672.016 eV | 0.73% | 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.