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) | 8.462 | 17.408 | 8.279 | 90.00 | 101.56 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.462 | 17.408 | 8.279 | 90.00 | 101.56 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.786 | 17.315 | 8.133 | 90.00 | 102.51 | 90.00 | -93425.548 kJ/mol | 1.80% | Download CIF |
| UMA | P21/c (14) | 8.462 | 17.409 | 8.282 | 90.00 | 101.59 | 90.00 | -744.457 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.462 | 17.408 | 8.279 | 90.00 | 101.56 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.802 | 17.116 | 8.175 | 90.00 | 99.99 | 90.00 | -93425.498 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.193 | 17.066 | 8.249 | 90.00 | 94.43 | 90.00 | -744.409 eV | 1.58% | 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.