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 | Pc (7) | 5.857 | 19.125 | 16.336 | 90.00 | 90.26 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.932 | 18.906 | 15.666 | 90.00 | 90.22 | 90.00 | -1248.661 eV | 1.09% | Download CIF |
| MACE-OFF | Pc (7) | 5.662 | 19.056 | 16.089 | 90.00 | 91.09 | 90.00 | -123357.724 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pc (7) | 5.859 | 19.137 | 16.339 | 90.00 | 90.26 | 90.00 | -1241.167 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 5.950 | 18.935 | 15.616 | 90.00 | 90.46 | 90.00 | -1248.657 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.673 | 19.239 | 16.021 | 90.00 | 91.90 | 90.00 | -123357.658 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pc (7) | 5.844 | 19.260 | 16.261 | 90.00 | 91.60 | 90.00 | -1241.116 eV | 0.36% | 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.