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) | 7.337 | 10.032 | 7.199 | 90.00 | 116.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.116 | 9.888 | 7.195 | 90.00 | 116.37 | 90.00 | -293.036 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 7.332 | 9.916 | 7.090 | 90.00 | 116.44 | 90.00 | -46911.549 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 7.385 | 10.082 | 7.238 | 90.00 | 116.66 | 90.00 | -291.422 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.099 | 10.317 | 9.399 | 90.00 | 130.12 | 90.00 | -293.602 eV | 9.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.273 | 9.893 | 7.112 | 90.00 | 118.83 | 90.00 | -46911.516 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.156 | 10.050 | 7.301 | 90.00 | 119.19 | 90.00 | -291.331 eV | 0.92% | 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.