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) | 10.304 | 10.792 | 17.562 | 90.00 | 120.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.934 | 11.319 | 17.791 | 90.00 | 122.05 | 90.00 | -1162.239 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 10.260 | 10.710 | 17.301 | 90.00 | 120.69 | 90.00 | -128891.502 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 10.326 | 10.812 | 17.607 | 90.00 | 120.96 | 90.00 | -1159.405 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.898 | 11.350 | 17.832 | 90.00 | 122.14 | 90.00 | -1162.252 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.265 | 10.625 | 17.428 | 90.00 | 121.33 | 90.00 | -128891.521 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.343 | 10.759 | 17.897 | 90.00 | 121.76 | 90.00 | -1159.348 eV | 0.51% | 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.