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) | 11.559 | 8.018 | 11.697 | 90.00 | 98.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.892 | 7.914 | 11.482 | 90.00 | 97.64 | 90.00 | -716.759 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 11.489 | 7.946 | 11.524 | 90.00 | 100.25 | 90.00 | -126714.639 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 11.635 | 8.100 | 11.786 | 90.00 | 97.95 | 90.00 | -708.428 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.806 | 8.012 | 11.516 | 90.00 | 96.13 | 90.00 | -716.760 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.184 | 8.284 | 11.697 | 90.00 | 95.86 | 90.00 | -126714.557 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.306 | 8.305 | 11.864 | 90.00 | 96.44 | 90.00 | -708.374 eV | 1.34% | 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.