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) | 11.190 | 9.262 | 16.817 | 90.00 | 121.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.440 | 8.958 | 16.651 | 90.00 | 119.88 | 90.00 | -1015.110 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 11.204 | 8.874 | 15.971 | 90.00 | 122.44 | 90.00 | -117784.848 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 11.240 | 9.193 | 16.696 | 90.00 | 122.19 | 90.00 | -1014.493 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.318 | 9.537 | 16.353 | 90.00 | 123.18 | 90.00 | -1014.584 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.339 | 9.188 | 15.746 | 90.00 | 123.50 | 90.00 | -117784.656 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.538 | 9.315 | 16.229 | 90.00 | 123.55 | 90.00 | -1014.468 eV | 1.36% | 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.