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) | 8.818 | 9.286 | 11.802 | 90.00 | 101.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.752 | 9.073 | 12.501 | 90.00 | 98.21 | 90.00 | -608.285 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.529 | 9.324 | 11.714 | 90.00 | 102.40 | 90.00 | -115996.318 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.936 | 9.385 | 11.899 | 90.00 | 101.66 | 90.00 | -605.261 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.735 | 9.040 | 12.622 | 90.00 | 97.81 | 90.00 | -608.270 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.488 | 9.362 | 11.720 | 90.00 | 102.96 | 90.00 | -115996.322 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.932 | 9.486 | 11.792 | 90.00 | 102.35 | 90.00 | -605.213 eV | 0.66% | 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.