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/c (14) | 37.049 | 13.315 | 6.917 | 90.00 | 93.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 36.764 | 13.103 | 6.422 | 90.00 | 94.76 | 90.00 | -2263.355 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 36.518 | 12.683 | 6.755 | 90.00 | 93.56 | 90.00 | -256677.982 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 37.060 | 13.314 | 6.917 | 90.00 | 93.76 | 90.00 | -2254.729 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 36.843 | 13.102 | 6.418 | 90.00 | 94.95 | 90.00 | -2263.043 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 36.834 | 12.669 | 6.733 | 90.00 | 92.92 | 90.00 | -256677.743 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 37.120 | 13.025 | 6.840 | 90.00 | 93.49 | 90.00 | -2254.466 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.