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 (4) | 13.215 | 18.345 | 21.476 | 90.00 | 90.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.071 | 18.024 | 21.139 | 90.00 | 90.01 | 90.00 | -3337.330 eV | 0.77% | Download CIF |
| MACE-OFF | P21 (4) | 12.923 | 17.816 | 20.926 | 90.00 | 90.17 | 90.00 | -345189.803 kJ/mol | 1.30% | Download CIF |
| UMA | P21 (4) | 13.181 | 18.296 | 21.306 | 90.00 | 90.14 | 90.00 | -3333.761 eV | 0.24% | Download CIF |
| GAFF+MACE Best | P21 (4) | 13.215 | 18.345 | 21.476 | 90.00 | 90.41 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.215 | 18.345 | 21.476 | 90.00 | 90.41 | 90.00 | - | 0.00% | Download CIF |
| GAFF+UMA | P21 (4) | 13.215 | 18.345 | 21.476 | 90.00 | 90.41 | 90.00 | - | 0.00% | 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.