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) | 11.753 | 11.310 | 7.351 | 90.00 | 103.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.030 | 11.797 | 7.280 | 90.00 | 105.15 | 90.00 | -621.537 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.690 | 10.914 | 7.254 | 90.00 | 103.18 | 90.00 | -88041.143 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 11.783 | 11.347 | 7.371 | 90.00 | 103.81 | 90.00 | -617.390 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 12.849 | 7.353 | 90.00 | 103.80 | 90.00 | -620.378 eV | 3.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.722 | 11.628 | 6.926 | 90.00 | 103.38 | 90.00 | -88040.944 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.555 | 12.047 | 7.425 | 90.00 | 102.10 | 90.00 | -617.256 eV | 1.69% | 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.