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 | P21 (4) | 8.086 | 14.011 | 9.799 | 90.00 | 106.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.782 | 13.645 | 9.531 | 90.00 | 106.01 | 90.00 | -741.549 eV | 1.55% | Download CIF |
| MACE-OFF | P21 (4) | 7.890 | 13.745 | 9.558 | 90.00 | 105.88 | 90.00 | -80126.429 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21 (4) | 8.031 | 13.934 | 9.743 | 90.00 | 106.12 | 90.00 | -737.278 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 7.679 | 13.771 | 9.493 | 90.00 | 106.61 | 90.00 | -741.546 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.856 | 13.790 | 9.551 | 90.00 | 106.39 | 90.00 | -80126.422 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21 (4) | 7.899 | 14.207 | 9.718 | 90.00 | 106.83 | 90.00 | -737.162 eV | 0.81% | 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.