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) | 6.911 | 10.663 | 23.109 | 90.00 | 99.92 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.911 | 10.663 | 23.109 | 90.00 | 99.92 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.801 | 10.475 | 22.926 | 90.00 | 100.73 | 90.00 | -112661.427 kJ/mol | 0.77% | Download CIF |
| UMA | P21/c (14) | 6.913 | 10.666 | 23.118 | 90.00 | 99.95 | 90.00 | -1126.398 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.911 | 10.663 | 23.109 | 90.00 | 99.92 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.427 | 10.350 | 23.555 | 90.00 | 100.36 | 90.00 | -112661.331 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.562 | 10.539 | 23.820 | 90.00 | 100.24 | 90.00 | -1126.153 eV | 1.58% | 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.