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) | 11.338 | 15.390 | 7.639 | 90.00 | 106.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.209 | 15.168 | 7.352 | 90.00 | 105.75 | 90.00 | -826.926 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 10.815 | 15.326 | 7.534 | 90.00 | 104.83 | 90.00 | -105328.224 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 11.226 | 15.282 | 7.546 | 90.00 | 104.91 | 90.00 | -823.243 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.292 | 14.988 | 7.454 | 90.00 | 107.71 | 90.00 | -826.871 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.050 | 14.986 | 7.549 | 90.00 | 106.55 | 90.00 | -105328.171 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.423 | 14.940 | 7.648 | 90.00 | 109.16 | 90.00 | -823.075 eV | 0.92% | 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.