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) | 11.974 | 7.039 | 21.718 | 90.00 | 110.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.305 | 6.853 | 23.003 | 90.00 | 107.64 | 90.00 | -1141.938 eV | 2.67% | Download CIF |
| MACE-OFF | P21/c (14) | 11.909 | 7.020 | 21.721 | 90.00 | 110.72 | 90.00 | -112638.311 kJ/mol | 0.16% | Download CIF |
| UMA Best | P21/c (14) | 11.990 | 7.043 | 21.749 | 90.00 | 110.74 | 90.00 | -1138.844 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.225 | 7.084 | 22.465 | 90.00 | 105.19 | 90.00 | -1141.367 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.306 | 7.206 | 21.893 | 90.00 | 104.80 | 90.00 | -112637.960 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.436 | 7.228 | 22.220 | 90.00 | 105.67 | 90.00 | -1138.342 eV | 2.07% | 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.