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) | 11.231 | 8.169 | 23.268 | 90.00 | 115.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.865 | 7.828 | 23.439 | 90.00 | 113.85 | 90.00 | -1304.949 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 10.904 | 7.692 | 23.094 | 90.00 | 114.95 | 90.00 | -152301.235 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 11.235 | 8.170 | 23.282 | 90.00 | 115.23 | 90.00 | -1301.553 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.777 | 7.774 | 23.719 | 90.00 | 113.05 | 90.00 | -1304.976 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.595 | 7.551 | 23.681 | 90.00 | 111.39 | 90.00 | -152301.036 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.720 | 7.883 | 23.979 | 90.00 | 111.42 | 90.00 | -1301.357 eV | 2.21% | 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.