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) | 11.309 | 11.339 | 14.712 | 90.00 | 123.26 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.312 | 11.326 | 14.734 | 90.00 | 123.31 | 90.00 | -972.540 eV | 0.05% | Download CIF |
| MACE-OFF | P21/c (14) | 11.129 | 10.502 | 15.187 | 90.00 | 121.69 | 90.00 | -177988.107 kJ/mol | 2.18% | Download CIF |
| UMA | P21/c (14) | 11.349 | 11.575 | 14.936 | 90.00 | 122.93 | 90.00 | -977.759 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.108 | 9.984 | 15.833 | 90.00 | 114.30 | 90.00 | -972.545 eV | 4.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.078 | 10.151 | 15.329 | 90.00 | 119.42 | 90.00 | -177988.008 kJ/mol | 3.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.279 | 11.184 | 14.891 | 90.00 | 118.91 | 90.00 | -977.706 eV | 0.88% | 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.