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) | 10.250 | 10.283 | 11.223 | 90.00 | 117.01 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.250 | 10.283 | 11.223 | 90.00 | 117.01 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.907 | 10.115 | 10.678 | 90.00 | 115.36 | 90.00 | -137994.932 kJ/mol | 1.79% | Download CIF |
| UMA | P21/c (14) | 10.446 | 10.427 | 11.440 | 90.00 | 117.28 | 90.00 | -595.728 eV | 0.90% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.250 | 10.283 | 11.223 | 90.00 | 117.01 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.894 | 10.062 | 10.664 | 90.00 | 114.45 | 90.00 | -137994.936 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.510 | 10.274 | 11.417 | 90.00 | 116.37 | 90.00 | -595.674 eV | 0.78% | 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.