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) | 8.580 | 22.736 | 11.624 | 90.00 | 123.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.075 | 21.837 | 11.683 | 90.00 | 120.48 | 90.00 | -1328.974 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 8.391 | 22.220 | 11.378 | 90.00 | 124.50 | 90.00 | -143924.856 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 8.582 | 22.743 | 11.629 | 90.00 | 123.65 | 90.00 | -1321.331 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.162 | 21.935 | 11.518 | 90.00 | 118.16 | 90.00 | -1328.476 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.284 | 22.088 | 11.287 | 90.00 | 122.70 | 90.00 | -143924.831 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.375 | 22.356 | 11.663 | 90.00 | 120.37 | 90.00 | -1320.988 eV | 1.04% | 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.