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) | 8.190 | 10.137 | 28.990 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.204 | 10.052 | 28.807 | 90.00 | 90.00 | 90.00 | -1609.682 eV | 0.27% | Download CIF |
| MACE-OFF | P212121 (19) | 8.085 | 9.789 | 28.656 | 90.00 | 90.00 | 90.00 | -177303.170 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 8.163 | 10.104 | 28.971 | 90.00 | 90.00 | 90.00 | -1604.665 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.824 | 9.591 | 28.068 | 90.00 | 90.00 | 90.00 | -1609.929 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.966 | 9.802 | 27.916 | 90.00 | 90.00 | 90.00 | -177303.382 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.060 | 10.040 | 28.664 | 90.00 | 90.00 | 90.00 | -1604.668 eV | 0.61% | 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.