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) | 13.544 | 13.601 | 18.430 | 74.03 | 81.12 | 86.74 | - | - | Download CIF |
| MACE | P-1 (2) | 13.243 | 13.460 | 18.232 | 73.58 | 81.52 | 87.32 | -2116.339 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 13.048 | 13.450 | 18.396 | 73.06 | 81.27 | 86.73 | -257045.581 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 13.546 | 13.603 | 18.438 | 74.02 | 81.11 | 86.74 | -2109.230 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.261 | 13.371 | 18.192 | 82.32 | 73.65 | 88.67 | -2116.523 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.186 | 13.190 | 18.429 | 73.54 | 81.81 | 87.59 | -257045.450 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 13.399 | 13.589 | 18.518 | 81.88 | 73.19 | 87.72 | -2109.116 eV | 1.83% | 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.