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 | P212121 (19) | 6.983 | 10.702 | 17.297 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.928 | 10.488 | 17.127 | 90.00 | 90.00 | 90.00 | -866.624 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 6.732 | 10.278 | 17.378 | 90.00 | 90.00 | 90.00 | -91485.068 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 6.954 | 10.569 | 17.316 | 90.00 | 90.00 | 90.00 | -863.474 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.923 | 10.508 | 17.107 | 90.00 | 90.00 | 90.00 | -866.604 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.823 | 10.296 | 17.176 | 90.00 | 90.00 | 90.00 | -91484.960 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.964 | 10.563 | 17.250 | 90.00 | 90.00 | 90.00 | -863.326 eV | 0.31% | 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.