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 | P-1 (2) | 7.159 | 10.085 | 14.807 | 91.50 | 98.58 | 105.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.115 | 10.234 | 15.192 | 91.28 | 98.48 | 105.91 | -694.686 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 7.260 | 9.831 | 14.603 | 90.63 | 99.08 | 105.57 | -67762.852 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 7.182 | 10.116 | 14.852 | 91.51 | 98.55 | 105.85 | -692.626 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.094 | 10.199 | 15.395 | 92.61 | 95.83 | 106.81 | -694.607 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.283 | 9.953 | 14.435 | 88.41 | 87.60 | 73.71 | -67762.624 kJ/mol | 5.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.214 | 10.151 | 14.667 | 88.94 | 87.67 | 73.91 | -692.441 eV | 4.59% | 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.