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) | 11.984 | 11.992 | 12.835 | 90.00 | 103.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.771 | 11.662 | 12.711 | 90.00 | 102.86 | 90.00 | -1195.412 eV | 0.97% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.909 | 12.009 | 12.869 | 90.00 | 103.50 | 90.00 | -170892.340 kJ/mol | 0.18% | Download CIF |
| UMA | P21/c (14) | 11.986 | 12.215 | 13.047 | 90.00 | 103.47 | 90.00 | -1188.105 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.678 | 11.508 | 12.848 | 90.00 | 101.58 | 90.00 | -1195.425 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.591 | 11.519 | 13.515 | 90.00 | 101.62 | 90.00 | -170892.303 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.903 | 12.086 | 13.197 | 90.00 | 103.42 | 90.00 | -1188.030 eV | 0.72% | 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.