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) | 13.754 | 11.433 | 10.696 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.274 | 11.470 | 10.405 | 90.00 | 90.00 | 90.00 | -1109.539 eV | 1.09% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.161 | 11.396 | 10.557 | 90.00 | 90.00 | 90.00 | -132824.809 kJ/mol | 0.99% | Download CIF |
| UMA | Pna21 (33) | 13.604 | 11.370 | 10.639 | 90.00 | 90.00 | 90.00 | -1104.168 eV | 0.36% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.273 | 11.465 | 10.405 | 90.00 | 90.00 | 90.00 | -1109.542 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.934 | 11.565 | 10.461 | 90.00 | 90.00 | 90.00 | -132824.903 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA Best | Pna21 (33) | 13.720 | 11.306 | 10.629 | 90.00 | 90.00 | 90.00 | -1103.991 eV | 0.33% | 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.