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) | 9.344 | 13.228 | 13.459 | 113.99 | 102.68 | 92.47 | - | - | Download CIF |
| MACE | P-1 (2) | 9.186 | 12.953 | 13.096 | 112.70 | 93.09 | 102.31 | -920.266 eV | 3.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.168 | 12.899 | 13.256 | 113.88 | 102.35 | 92.24 | -135931.475 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 9.352 | 13.238 | 13.468 | 114.00 | 102.67 | 92.49 | -910.341 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.163 | 12.994 | 13.076 | 112.96 | 93.01 | 102.50 | -920.298 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.193 | 13.117 | 13.192 | 112.93 | 93.83 | 102.46 | -135931.222 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.317 | 13.309 | 13.397 | 113.62 | 102.73 | 92.98 | -910.288 eV | 0.31% | 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.