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) | 8.402 | 13.251 | 12.481 | 90.00 | 97.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.366 | 13.266 | 12.443 | 90.00 | 96.86 | 90.00 | -990.762 eV | 0.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.176 | 12.668 | 12.335 | 90.00 | 96.72 | 90.00 | -105817.324 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 8.410 | 13.262 | 12.499 | 90.00 | 96.97 | 90.00 | -983.595 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.156 | 13.257 | 12.645 | 90.00 | 91.87 | 90.00 | -990.147 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.171 | 12.584 | 12.654 | 90.00 | 92.39 | 90.00 | -105817.011 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.288 | 13.214 | 12.750 | 90.00 | 93.14 | 90.00 | -983.321 eV | 0.99% | 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.