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) | 13.425 | 10.249 | 7.469 | 90.00 | 95.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.709 | 10.259 | 6.924 | 90.00 | 97.33 | 90.00 | -625.196 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 13.388 | 10.484 | 7.274 | 90.00 | 99.26 | 90.00 | -110651.234 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 13.495 | 10.321 | 7.524 | 90.00 | 96.11 | 90.00 | -620.552 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.792 | 10.266 | 6.897 | 90.00 | 97.51 | 90.00 | -625.192 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.102 | 9.863 | 6.900 | 90.00 | 98.81 | 90.00 | -110651.065 kJ/mol | 3.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.559 | 10.286 | 6.995 | 90.00 | 98.09 | 90.00 | -620.400 eV | 2.74% | 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.