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 | P-1 (2) | 4.951 | 8.477 | 18.438 | 83.09 | 83.78 | 73.80 | - | - | Download CIF |
| MACE | P-1 (2) | 4.981 | 8.362 | 17.823 | 79.12 | 83.99 | 73.79 | -481.170 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 4.958 | 8.168 | 17.112 | 84.97 | 85.51 | 75.28 | -51981.452 kJ/mol | 2.30% | Download CIF |
| UMA Best | P-1 (2) | 4.948 | 8.473 | 18.422 | 83.14 | 83.90 | 73.91 | -479.365 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.963 | 8.414 | 17.865 | 76.87 | 83.30 | 74.69 | -481.193 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.923 | 8.165 | 17.326 | 81.26 | 85.51 | 76.44 | -51981.492 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.852 | 8.373 | 18.321 | 80.54 | 84.61 | 76.22 | -479.371 eV | 1.18% | 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.