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) | 6.758 | 7.727 | 10.605 | 90.00 | 93.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.281 | 8.367 | 12.795 | 90.00 | 96.19 | 90.00 | -372.644 eV | 8.73% | Download CIF |
| MACE-OFF | P21/c (14) | 6.785 | 7.450 | 10.326 | 90.00 | 93.63 | 90.00 | -62027.876 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 6.803 | 7.880 | 10.852 | 90.00 | 94.66 | 90.00 | -369.566 eV | 0.96% | Download CIF |
| GAFF+MACE | P21 (4) | 7.684 | 7.374 | 10.121 | 90.00 | 99.51 | 90.00 | -371.949 eV | 4.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.060 | 7.220 | 10.329 | 90.00 | 97.47 | 90.00 | -62027.811 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P21 (4) | 7.025 | 7.577 | 10.948 | 90.00 | 97.54 | 90.00 | -369.533 eV | 1.92% | 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.