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) | 6.183 | 13.337 | 15.006 | 90.00 | 92.08 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.045 | 13.143 | 15.043 | 90.00 | 90.88 | 90.00 | -857.793 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 6.139 | 13.260 | 14.545 | 90.00 | 91.32 | 90.00 | -111661.358 kJ/mol | 0.80% | Download CIF |
| UMA | P21/c (14) | 6.020 | 13.264 | 15.129 | 90.00 | 90.31 | 90.00 | -854.437 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.005 | 12.959 | 15.220 | 90.00 | 90.33 | 90.00 | -857.783 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.505 | 13.656 | 15.483 | 90.00 | 92.05 | 90.00 | -111661.486 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.714 | 13.253 | 19.533 | 90.00 | 96.05 | 90.00 | -854.424 eV | 9.46% | 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.