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 | Pna21 (33) | 18.942 | 20.515 | 4.656 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 18.882 | 20.397 | 4.651 | 90.00 | 90.00 | 90.00 | -1217.274 eV | 0.16% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.354 | 19.295 | 4.280 | 90.00 | 90.00 | 90.00 | -119094.180 kJ/mol | 3.73% | Download CIF |
| UMA | Pna21 (33) | 18.934 | 20.327 | 4.622 | 90.00 | 90.00 | 90.00 | -1212.394 eV | 0.28% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.845 | 20.247 | 4.699 | 90.00 | 90.00 | 90.00 | -1217.020 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.434 | 20.030 | 4.312 | 90.00 | 90.00 | 90.00 | -120522.419 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.044 | 20.305 | 4.614 | 90.00 | 90.00 | 90.00 | -1212.345 eV | 0.41% | 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.