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) | 20.259 | 5.031 | 18.326 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 21.055 | 4.508 | 19.246 | 90.00 | 90.00 | 90.00 | -1205.528 eV | 3.22% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.445 | 5.089 | 17.935 | 90.00 | 90.00 | 90.00 | -176962.878 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pna21 (33) | 20.283 | 5.033 | 18.351 | 90.00 | 90.00 | 90.00 | -1199.930 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.676 | 4.594 | 18.674 | 90.00 | 90.00 | 90.00 | -1204.417 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.081 | 4.936 | 17.693 | 90.00 | 90.00 | 90.00 | -176962.183 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.555 | 4.933 | 18.169 | 90.00 | 90.00 | 90.00 | -1199.235 eV | 0.71% | 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.