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) | 11.995 | 9.940 | 13.326 | 90.00 | 103.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.073 | 9.928 | 12.288 | 90.00 | 101.91 | 90.00 | -1034.777 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 11.690 | 9.828 | 12.959 | 90.00 | 102.65 | 90.00 | -111845.968 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 12.003 | 9.944 | 13.333 | 90.00 | 103.53 | 90.00 | -1031.267 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.103 | 9.912 | 12.297 | 90.00 | 102.23 | 90.00 | -1034.767 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.601 | 9.781 | 12.993 | 90.00 | 102.56 | 90.00 | -111845.976 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.979 | 9.836 | 13.501 | 90.00 | 103.97 | 90.00 | -1031.303 eV | 0.45% | 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.