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 | Pbca (61) | 9.946 | 21.011 | 14.179 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.518 | 20.408 | 14.566 | 90.00 | 90.00 | 90.00 | -1888.233 eV | 1.65% | Download CIF |
| MACE-OFF | Pbca (61) | 9.905 | 20.903 | 14.019 | 90.00 | 90.00 | 90.00 | -210586.736 kJ/mol | 0.34% | Download CIF |
| UMA Best | Pbca (61) | 9.947 | 21.020 | 14.181 | 90.00 | 90.00 | 90.00 | -1883.679 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.342 | 21.591 | 14.683 | 90.00 | 90.00 | 90.00 | -1886.765 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.774 | 21.882 | 13.294 | 90.00 | 90.00 | 90.00 | -210586.460 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.841 | 21.853 | 13.873 | 90.00 | 90.00 | 90.00 | -1883.253 eV | 1.20% | 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.