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) | 4.049 | 10.770 | 13.884 | 103.98 | 96.91 | 91.06 | - | - | Download CIF |
| MACE | P-1 (2) | 3.898 | 11.051 | 13.467 | 103.40 | 94.06 | 94.11 | -374.472 eV | 2.16% | Download CIF |
| MACE-OFF | P-1 (2) | 3.847 | 10.485 | 13.710 | 75.73 | 82.90 | 88.36 | -47578.644 kJ/mol | 5.64% | Download CIF |
| UMA Best | P-1 (2) | 4.049 | 10.779 | 13.908 | 103.99 | 96.88 | 91.01 | -373.162 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.923 | 10.934 | 13.646 | 103.87 | 94.88 | 94.55 | -374.366 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.129 | 9.707 | 13.849 | 76.87 | 82.84 | 86.97 | -47578.630 kJ/mol | 6.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.199 | 9.978 | 13.994 | 76.42 | 83.73 | 88.76 | -373.129 eV | 5.96% | 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.