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) | 6.131 | 16.708 | 9.738 | 90.00 | 120.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.149 | 17.648 | 9.641 | 90.00 | 120.53 | 90.00 | -508.209 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.090 | 16.322 | 9.699 | 90.00 | 121.29 | 90.00 | -100338.329 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 6.184 | 16.934 | 9.873 | 90.00 | 120.30 | 90.00 | -504.866 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.903 | 18.168 | 8.778 | 90.00 | 118.27 | 90.00 | -508.461 eV | 3.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.511 | 16.466 | 10.088 | 90.00 | 122.54 | 90.00 | -100338.130 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.014 | 17.264 | 10.600 | 90.00 | 124.46 | 90.00 | -504.727 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.