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) | 9.006 | 11.104 | 11.676 | 90.00 | 121.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.690 | 10.945 | 11.387 | 90.00 | 120.16 | 90.00 | -682.275 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 8.853 | 10.324 | 11.570 | 90.00 | 118.97 | 90.00 | -86859.774 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 8.954 | 11.042 | 11.619 | 90.00 | 120.97 | 90.00 | -679.349 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.795 | 10.567 | 11.274 | 90.00 | 117.82 | 90.00 | -682.200 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.063 | 10.207 | 11.464 | 90.00 | 119.52 | 90.00 | -86859.770 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.131 | 10.577 | 11.567 | 90.00 | 120.19 | 90.00 | -679.240 eV | 1.26% | 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.