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) | 8.482 | 13.435 | 17.173 | 90.00 | 116.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.983 | 13.287 | 16.575 | 90.00 | 112.96 | 90.00 | -1147.932 eV | 2.08% | Download CIF |
| MACE-OFF | P21/c (14) | 7.940 | 13.219 | 16.510 | 90.00 | 113.27 | 90.00 | -136938.690 kJ/mol | 2.28% | Download CIF |
| UMA Best | P21/c (14) | 8.263 | 13.343 | 17.065 | 90.00 | 115.44 | 90.00 | -1142.067 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.137 | 13.374 | 16.453 | 90.00 | 113.44 | 90.00 | -1147.669 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.949 | 13.304 | 16.348 | 90.00 | 112.85 | 90.00 | -136938.647 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.217 | 13.596 | 16.395 | 90.00 | 112.27 | 90.00 | -1141.878 eV | 1.88% | 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.