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) | 8.850 | 6.326 | 23.884 | 90.00 | 95.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.288 | 6.504 | 23.263 | 90.00 | 94.18 | 90.00 | -886.239 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.606 | 6.282 | 23.164 | 90.00 | 93.85 | 90.00 | -101995.900 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 8.782 | 6.272 | 23.731 | 90.00 | 94.69 | 90.00 | -882.892 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.195 | 6.546 | 23.366 | 90.00 | 93.69 | 90.00 | -886.242 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.377 | 6.333 | 23.399 | 90.00 | 92.37 | 90.00 | -101995.910 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.516 | 6.402 | 23.880 | 90.00 | 92.50 | 90.00 | -882.792 eV | 1.08% | 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.