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) | 11.863 | 15.216 | 10.402 | 90.00 | 107.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.613 | 15.155 | 10.055 | 90.00 | 107.01 | 90.00 | -1226.444 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 11.596 | 15.079 | 10.082 | 90.00 | 106.42 | 90.00 | -135492.176 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 11.843 | 15.250 | 10.380 | 90.00 | 107.03 | 90.00 | -1220.767 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.469 | 15.128 | 10.035 | 90.00 | 104.63 | 90.00 | -1226.465 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.433 | 15.034 | 10.123 | 90.00 | 103.81 | 90.00 | -135492.144 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.659 | 15.387 | 10.256 | 90.00 | 105.14 | 90.00 | -1220.754 eV | 0.88% | 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.