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) | 15.538 | 7.301 | 16.871 | 90.00 | 98.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.885 | 7.817 | 16.204 | 90.00 | 96.99 | 90.00 | -1275.529 eV | 2.67% | Download CIF |
| MACE-OFF | P21/c (14) | 15.263 | 7.063 | 16.514 | 90.00 | 99.17 | 90.00 | -145364.564 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 15.508 | 7.293 | 16.839 | 90.00 | 98.40 | 90.00 | -1273.313 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.751 | 7.803 | 16.452 | 90.00 | 97.90 | 90.00 | -1275.502 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.104 | 7.094 | 16.723 | 90.00 | 99.42 | 90.00 | -145364.465 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.188 | 7.373 | 16.869 | 90.00 | 99.08 | 90.00 | -1273.079 eV | 0.60% | 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.