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) | 5.431 | 6.100 | 12.543 | 90.00 | 104.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.244 | 5.865 | 12.203 | 90.00 | 98.09 | 90.00 | -247.524 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.324 | 5.954 | 12.392 | 90.00 | 103.77 | 90.00 | -35054.263 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 5.435 | 6.109 | 12.534 | 90.00 | 104.19 | 90.00 | -245.487 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.709 | 8.803 | 11.276 | 90.00 | 102.82 | 90.00 | -247.511 eV | 14.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.015 | 6.146 | 12.274 | 90.00 | 98.89 | 90.00 | -35054.274 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.997 | 8.034 | 12.081 | 90.00 | 99.12 | 90.00 | -245.138 eV | 10.76% | 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.