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) | 15.930 | 8.410 | 11.740 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.052 | 7.802 | 11.761 | 90.00 | 90.00 | 90.00 | -1026.221 eV | 1.36% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.473 | 7.424 | 10.296 | 90.00 | 90.00 | 90.00 | -94621.113 kJ/mol | 5.53% | Download CIF |
| UMA Best | Pna21 (33) | 15.908 | 8.315 | 11.557 | 90.00 | 90.00 | 90.00 | -1023.453 eV | 0.47% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.895 | 8.245 | 11.259 | 90.00 | 90.00 | 90.00 | -1025.698 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.802 | 8.205 | 11.342 | 90.00 | 90.00 | 90.00 | -96162.435 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.837 | 8.324 | 11.504 | 90.00 | 90.00 | 90.00 | -1023.369 eV | 0.60% | 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.