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) | 6.731 | 8.757 | 11.348 | 67.69 | 80.71 | 79.29 | - | - | Download CIF |
| MACE | P-1 (2) | 6.645 | 8.244 | 11.156 | 110.32 | 92.90 | 97.93 | -410.427 eV | 8.27% | Download CIF |
| MACE-OFF | P-1 (2) | 6.505 | 8.225 | 10.987 | 111.90 | 91.71 | 99.15 | -36690.193 kJ/mol | 9.05% | Download CIF |
| UMA Best | P-1 (2) | 6.626 | 8.607 | 11.250 | 67.93 | 80.68 | 79.57 | -409.181 eV | 0.74% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.643 | 8.399 | 11.072 | 109.53 | 94.47 | 97.47 | -410.370 eV | 8.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.440 | 8.544 | 10.836 | 111.00 | 91.81 | 99.51 | -36690.121 kJ/mol | 8.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.592 | 8.721 | 11.096 | 111.57 | 91.77 | 100.25 | -409.154 eV | 7.81% | 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.