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) | 15.174 | 11.767 | 9.944 | 90.00 | 107.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.208 | 11.622 | 9.860 | 90.00 | 108.86 | 90.00 | -1156.429 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 15.111 | 11.587 | 9.865 | 90.00 | 107.79 | 90.00 | -134419.423 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 15.180 | 11.772 | 9.949 | 90.00 | 107.60 | 90.00 | -1152.701 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.105 | 14.223 | 8.486 | 90.00 | 101.38 | 90.00 | -1155.909 eV | 7.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.702 | 14.439 | 8.325 | 90.00 | 100.34 | 90.00 | -134419.156 kJ/mol | 8.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.846 | 14.612 | 8.534 | 90.00 | 101.02 | 90.00 | -1152.312 eV | 8.46% | 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.