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) | 10.100 | 9.045 | 17.889 | 90.00 | 94.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.754 | 8.273 | 19.151 | 90.00 | 103.30 | 90.00 | -1079.673 eV | 4.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.700 | 8.938 | 17.206 | 90.00 | 96.18 | 90.00 | -118290.483 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 10.094 | 9.012 | 17.755 | 90.00 | 95.59 | 90.00 | -1073.447 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.787 | 8.219 | 19.285 | 90.00 | 103.82 | 90.00 | -1079.652 eV | 4.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.722 | 8.908 | 17.204 | 90.00 | 96.29 | 90.00 | -118290.480 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.708 | 8.473 | 17.890 | 90.00 | 96.77 | 90.00 | -1073.202 eV | 2.23% | 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.