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) | 4.908 | 10.379 | 13.451 | 89.14 | 86.91 | 88.28 | - | - | Download CIF |
| MACE Best | P-1 (2) | 4.926 | 10.340 | 13.250 | 89.58 | 87.31 | 88.63 | -461.624 eV | 0.48% | Download CIF |
| MACE-OFF | P-1 (2) | 4.970 | 9.640 | 13.222 | 92.93 | 94.19 | 92.90 | -53937.956 kJ/mol | 3.14% | Download CIF |
| UMA | P-1 (2) | 4.862 | 10.256 | 13.441 | 89.43 | 86.52 | 87.47 | -459.952 eV | 0.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.987 | 10.325 | 12.848 | 93.18 | 93.93 | 91.19 | -461.664 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.906 | 9.953 | 13.071 | 93.12 | 94.53 | 93.22 | -53937.909 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.855 | 10.424 | 13.229 | 90.78 | 95.11 | 92.69 | -459.924 eV | 1.84% | 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.