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) | 10.544 | 17.058 | 8.353 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.675 | 16.818 | 8.283 | 90.00 | 95.31 | 90.00 | -1054.718 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 10.517 | 16.784 | 8.311 | 90.00 | 93.32 | 90.00 | -106087.770 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 10.524 | 16.944 | 8.359 | 90.00 | 93.17 | 90.00 | -1052.901 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.612 | 17.018 | 8.228 | 90.00 | 93.51 | 90.00 | -1054.573 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.646 | 16.736 | 8.100 | 90.00 | 93.43 | 90.00 | -106087.593 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.627 | 17.024 | 8.253 | 90.00 | 93.05 | 90.00 | -1052.742 eV | 0.39% | 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.