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) | 10.483 | 7.270 | 14.767 | 90.00 | 116.71 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.483 | 7.270 | 14.767 | 90.00 | 116.71 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.444 | 7.221 | 14.746 | 90.00 | 117.49 | 90.00 | -106412.794 kJ/mol | 0.27% | Download CIF |
| UMA | P21/c (14) | 10.570 | 7.349 | 14.930 | 90.00 | 116.44 | 90.00 | -584.131 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.099 | 7.918 | 14.216 | 90.00 | 119.36 | 90.00 | -583.793 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.925 | 7.263 | 14.965 | 90.00 | 119.69 | 90.00 | -106412.687 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.247 | 7.505 | 15.049 | 90.00 | 116.53 | 90.00 | -584.074 eV | 1.25% | 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.