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 | P21/c (14) | 17.448 | 5.183 | 20.530 | 90.00 | 110.29 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 17.210 | 5.143 | 20.284 | 90.00 | 109.63 | 90.00 | -1163.180 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 16.543 | 5.089 | 19.632 | 90.00 | 107.36 | 90.00 | -114487.344 kJ/mol | 2.16% | Download CIF |
| UMA | P21/c (14) | 17.069 | 5.156 | 20.299 | 90.00 | 109.17 | 90.00 | -1158.717 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.058 | 5.486 | 20.039 | 90.00 | 109.16 | 90.00 | -1163.112 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.209 | 5.232 | 19.648 | 90.00 | 108.35 | 90.00 | -114487.199 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.945 | 5.150 | 20.503 | 90.00 | 109.89 | 90.00 | -1158.574 eV | 0.64% | 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.