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) | 11.683 | 10.433 | 14.166 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.650 | 9.894 | 13.987 | 90.00 | 92.19 | 90.00 | -1077.320 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 11.640 | 10.039 | 13.992 | 90.00 | 94.36 | 90.00 | -112370.655 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 11.677 | 10.310 | 14.168 | 90.00 | 93.54 | 90.00 | -1072.166 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.516 | 9.738 | 14.638 | 90.00 | 90.28 | 90.00 | -1077.286 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.619 | 9.332 | 14.641 | 90.00 | 94.77 | 90.00 | -112370.907 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.783 | 9.501 | 14.807 | 90.00 | 94.35 | 90.00 | -1072.192 eV | 2.53% | 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.