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) | 7.434 | 9.856 | 29.368 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.224 | 9.655 | 30.440 | 90.00 | 90.00 | 90.00 | -1537.277 eV | 1.42% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.436 | 9.856 | 29.370 | 90.00 | 90.00 | 90.00 | -182629.837 kJ/mol | 0.01% | Download CIF |
| UMA | P212121 (19) | 7.436 | 9.863 | 29.591 | 90.00 | 90.00 | 90.00 | -1530.029 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.274 | 9.510 | 30.827 | 90.00 | 90.00 | 90.00 | -1537.248 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.466 | 9.636 | 29.809 | 90.00 | 90.00 | 90.00 | -182629.787 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.473 | 9.636 | 30.220 | 90.00 | 90.00 | 90.00 | -1529.896 eV | 0.94% | 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.