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) | 10.806 | 12.794 | 15.516 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.652 | 12.722 | 15.296 | 90.00 | 90.00 | 90.00 | -1444.902 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 10.726 | 12.707 | 15.170 | 90.00 | 90.00 | 90.00 | -153778.457 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 10.809 | 12.798 | 15.519 | 90.00 | 90.00 | 90.00 | -1439.399 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.245 | 12.781 | 17.237 | 90.00 | 90.00 | 90.00 | -1445.492 eV | 4.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.984 | 12.985 | 16.096 | 90.00 | 90.00 | 90.00 | -153778.384 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.079 | 13.062 | 16.293 | 90.00 | 90.00 | 90.00 | -1439.141 eV | 2.30% | 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.