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) | 9.795 | 10.936 | 22.324 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.698 | 10.825 | 22.327 | 90.00 | 90.00 | 90.00 | -1537.764 eV | 0.34% | Download CIF |
| MACE-OFF | P212121 (19) | 9.650 | 10.700 | 21.854 | 90.00 | 90.00 | 90.00 | -178795.280 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 9.797 | 10.938 | 22.331 | 90.00 | 90.00 | 90.00 | -1532.151 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.571 | 10.693 | 22.779 | 90.00 | 90.00 | 90.00 | -1537.716 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.665 | 10.643 | 21.902 | 90.00 | 90.00 | 90.00 | -178795.294 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.827 | 10.841 | 22.471 | 90.00 | 90.00 | 90.00 | -1532.067 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.