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) | 8.012 | 7.374 | 22.690 | 90.00 | 93.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.962 | 7.223 | 22.541 | 90.00 | 94.09 | 90.00 | -939.049 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 7.634 | 7.412 | 21.898 | 90.00 | 90.49 | 90.00 | -107852.363 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 7.880 | 7.307 | 22.723 | 90.00 | 92.02 | 90.00 | -934.436 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.245 | 7.103 | 22.093 | 90.00 | 93.33 | 90.00 | -939.044 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.065 | 7.402 | 20.751 | 90.00 | 92.07 | 90.00 | -107852.366 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.194 | 7.314 | 21.733 | 90.00 | 90.49 | 90.00 | -934.399 eV | 1.45% | 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.