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) | 7.817 | 13.444 | 13.786 | 90.00 | 97.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.359 | 13.469 | 12.575 | 90.00 | 94.25 | 90.00 | -996.524 eV | 2.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.662 | 13.250 | 13.576 | 90.00 | 97.36 | 90.00 | -108110.392 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 7.817 | 13.447 | 13.790 | 90.00 | 97.42 | 90.00 | -990.818 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.436 | 13.446 | 12.412 | 90.00 | 97.37 | 90.00 | -996.588 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.887 | 13.230 | 13.224 | 90.00 | 95.20 | 90.00 | -108109.980 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.200 | 13.394 | 13.097 | 90.00 | 95.57 | 90.00 | -990.779 eV | 1.88% | 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.