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) | 6.458 | 8.171 | 10.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.837 | 8.364 | 10.299 | 90.00 | 90.00 | 90.00 | -302.457 eV | 1.70% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.473 | 8.247 | 10.504 | 90.00 | 90.00 | 90.00 | -73087.220 kJ/mol | 0.20% | Download CIF |
| UMA | P212121 (19) | 6.580 | 8.337 | 10.685 | 90.00 | 90.00 | 90.00 | -304.630 eV | 0.93% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.025 | 8.226 | 10.231 | 90.00 | 90.00 | 90.00 | -302.454 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.405 | 8.350 | 10.576 | 90.00 | 90.00 | 90.00 | -73087.212 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.516 | 8.375 | 10.769 | 90.00 | 90.00 | 90.00 | -304.627 eV | 0.98% | 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.