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) | 12.021 | 8.117 | 13.562 | 90.00 | 115.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.899 | 7.691 | 13.241 | 90.00 | 115.05 | 90.00 | -789.448 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 11.422 | 7.969 | 13.284 | 90.00 | 113.92 | 90.00 | -91244.711 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 12.021 | 8.123 | 13.565 | 90.00 | 115.72 | 90.00 | -787.061 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.133 | 7.415 | 13.266 | 90.00 | 115.23 | 90.00 | -789.505 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.515 | 7.895 | 12.976 | 90.00 | 112.64 | 90.00 | -91244.651 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.039 | 7.958 | 13.172 | 90.00 | 113.30 | 90.00 | -786.693 eV | 1.05% | 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.