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) | 11.852 | 7.647 | 20.270 | 90.00 | 99.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.781 | 7.451 | 19.228 | 90.00 | 97.38 | 90.00 | -1159.457 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 11.627 | 7.444 | 19.980 | 90.00 | 98.69 | 90.00 | -130791.597 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 11.855 | 7.649 | 20.283 | 90.00 | 99.45 | 90.00 | -1155.604 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.094 | 7.210 | 19.030 | 90.00 | 98.33 | 90.00 | -1159.570 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.803 | 7.266 | 19.974 | 90.00 | 100.82 | 90.00 | -130791.494 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.625 | 7.357 | 19.382 | 90.00 | 102.49 | 90.00 | -1155.531 eV | 2.73% | 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.