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) | 7.270 | 23.042 | 21.297 | 90.00 | 106.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.353 | 23.340 | 21.536 | 90.00 | 106.91 | 90.00 | -2357.969 eV | 0.59% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.270 | 23.063 | 21.302 | 90.00 | 106.91 | 90.00 | -262317.160 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 7.454 | 23.600 | 21.762 | 90.00 | 106.80 | 90.00 | -2357.219 eV | 1.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.502 | 23.136 | 21.324 | 90.00 | 109.17 | 90.00 | -2358.862 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.251 | 23.230 | 21.355 | 90.00 | 108.33 | 90.00 | -262317.206 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.569 | 23.351 | 21.476 | 90.00 | 107.56 | 90.00 | -2356.598 eV | 1.11% | 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.