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) | 10.857 | 10.482 | 18.435 | 90.00 | 122.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.228 | 11.344 | 18.285 | 90.00 | 122.86 | 90.00 | -1063.548 eV | 2.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.735 | 10.115 | 18.372 | 90.00 | 123.21 | 90.00 | -211190.683 kJ/mol | 0.92% | Download CIF |
| UMA | P21/c (14) | 10.952 | 10.663 | 18.578 | 90.00 | 122.16 | 90.00 | -1059.431 eV | 0.57% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 10.857 | 10.482 | 18.435 | 90.00 | 122.26 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.671 | 10.137 | 18.399 | 90.00 | 123.04 | 90.00 | -211190.652 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.996 | 10.579 | 18.707 | 90.00 | 122.21 | 90.00 | -1059.400 eV | 0.62% | 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.