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 (4) | 11.014 | 6.912 | 11.974 | 90.00 | 103.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.949 | 6.922 | 11.190 | 90.00 | 104.51 | 90.00 | -586.852 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 10.891 | 6.864 | 11.401 | 90.00 | 102.42 | 90.00 | -73518.417 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21 (4) | 11.018 | 6.914 | 11.963 | 90.00 | 103.41 | 90.00 | -584.483 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.962 | 7.022 | 11.003 | 90.00 | 104.56 | 90.00 | -586.864 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.900 | 6.900 | 11.347 | 90.00 | 103.01 | 90.00 | -73518.410 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 11.020 | 7.010 | 11.649 | 90.00 | 103.57 | 90.00 | -584.445 eV | 0.71% | 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.