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) | 11.180 | 8.393 | 19.320 | 90.00 | 115.27 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.180 | 8.393 | 19.320 | 90.00 | 115.27 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.117 | 8.102 | 19.206 | 90.00 | 115.83 | 90.00 | -128211.036 kJ/mol | 0.82% | Download CIF |
| UMA | P21/c (14) | 11.179 | 8.393 | 19.307 | 90.00 | 115.25 | 90.00 | -1100.272 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.454 | 8.072 | 18.354 | 90.00 | 106.51 | 90.00 | -1104.635 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.271 | 7.972 | 19.374 | 90.00 | 116.69 | 90.00 | -128211.025 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.345 | 8.207 | 19.324 | 90.00 | 115.02 | 90.00 | -1100.144 eV | 0.64% | 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.