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) | 4.969 | 9.274 | 18.931 | 90.00 | 99.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.795 | 9.318 | 18.678 | 90.00 | 97.17 | 90.00 | -586.125 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 4.810 | 9.029 | 18.777 | 90.00 | 98.69 | 90.00 | -70367.110 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 4.949 | 9.230 | 18.922 | 90.00 | 99.08 | 90.00 | -583.838 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.478 | 10.410 | 18.013 | 90.00 | 92.42 | 90.00 | -585.595 eV | 5.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.202 | 10.890 | 17.843 | 90.00 | 91.95 | 90.00 | -70366.761 kJ/mol | 7.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.437 | 10.771 | 18.208 | 90.00 | 92.43 | 90.00 | -583.259 eV | 5.72% | 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.