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) | 9.087 | 11.863 | 14.694 | 90.00 | 100.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.985 | 11.651 | 14.643 | 90.00 | 97.75 | 90.00 | -1041.132 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 9.055 | 11.820 | 14.662 | 90.00 | 100.15 | 90.00 | -136569.115 kJ/mol | 0.17% | Download CIF |
| UMA Best | P21/c (14) | 9.090 | 11.872 | 14.700 | 90.00 | 100.32 | 90.00 | -1037.244 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.857 | 11.696 | 14.668 | 90.00 | 95.96 | 90.00 | -1041.160 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.889 | 11.868 | 14.551 | 90.00 | 98.91 | 90.00 | -136569.126 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.910 | 12.200 | 14.526 | 90.00 | 99.12 | 90.00 | -1037.129 eV | 1.10% | 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.