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) | 5.605 | 10.368 | 23.022 | 90.00 | 90.00 | 105.64 | - | - | Download CIF |
| MACE | Cc (9) | 5.515 | 19.320 | 22.612 | 90.00 | 90.30 | 90.00 | -1697.948 eV | 16.43% | Download CIF |
| MACE-OFF | Cc (9) | 5.410 | 19.419 | 22.949 | 90.00 | 91.51 | 90.00 | -218168.217 kJ/mol | 16.77% | Download CIF |
| UMA | Cc (9) | 5.606 | 19.971 | 23.029 | 90.00 | 90.02 | 90.00 | -1696.821 eV | 16.89% | Download CIF |
| GAFF+MACE Best | P1 (1) | 5.296 | 10.037 | 22.696 | 90.08 | 90.49 | 102.49 | -848.973 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.394 | 10.064 | 22.994 | 89.54 | 87.67 | 74.96 | -109084.049 kJ/mol | 4.24% | Download CIF |
| GAFF+UMA | P1 (1) | 5.502 | 10.393 | 22.956 | 88.97 | 89.37 | 74.91 | -848.237 eV | 3.39% | 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.