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) | 8.935 | 20.224 | 11.920 | 90.00 | 108.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.802 | 20.008 | 11.620 | 90.00 | 108.66 | 90.00 | -1394.829 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 8.812 | 19.511 | 11.609 | 90.00 | 107.53 | 90.00 | -147198.293 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 8.937 | 20.228 | 11.923 | 90.00 | 108.98 | 90.00 | -1393.764 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.014 | 18.253 | 12.282 | 90.00 | 105.55 | 90.00 | -1394.759 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.954 | 18.287 | 12.444 | 90.00 | 106.77 | 90.00 | -147197.915 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.168 | 18.599 | 12.630 | 90.00 | 107.78 | 90.00 | -1393.471 eV | 2.88% | 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.