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 | Pbcn (60) | 31.160 | 8.048 | 13.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 30.652 | 7.826 | 13.343 | 90.00 | 90.00 | 90.00 | -2198.821 eV | 1.16% | Download CIF |
| MACE-OFF | Pbcn (60) | 30.021 | 8.040 | 13.078 | 90.00 | 90.00 | 90.00 | -233090.124 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pbcn (60) | 31.209 | 8.053 | 13.137 | 90.00 | 90.00 | 90.00 | -2190.295 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbcn (60) | 29.693 | 7.859 | 13.531 | 90.00 | 90.00 | 90.00 | -2199.144 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 30.131 | 8.023 | 13.015 | 90.00 | 90.00 | 90.00 | -233090.103 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | Pbcn (60) | 31.117 | 8.073 | 13.128 | 90.00 | 90.00 | 90.00 | -2190.061 eV | 0.23% | 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.