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) | 6.606 | 14.354 | 14.549 | 90.00 | 95.25 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.610 | 14.421 | 14.609 | 90.00 | 95.77 | 90.00 | -930.001 eV | 0.21% | Download CIF |
| MACE-OFF | P21/c (14) | 6.486 | 14.239 | 14.091 | 90.00 | 93.58 | 90.00 | -131759.279 kJ/mol | 1.12% | Download CIF |
| UMA | P21/c (14) | 6.563 | 14.335 | 14.473 | 90.00 | 95.02 | 90.00 | -926.623 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.636 | 14.463 | 14.760 | 90.00 | 96.63 | 90.00 | -929.977 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.455 | 14.213 | 14.233 | 90.00 | 92.87 | 90.00 | -131759.246 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.500 | 14.361 | 14.480 | 90.00 | 93.59 | 90.00 | -926.630 eV | 0.51% | 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.