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) | 7.454 | 21.211 | 11.687 | 90.00 | 119.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.861 | 22.620 | 10.829 | 90.00 | 116.14 | 90.00 | -1065.818 eV | 3.92% | Download CIF |
| MACE-OFF | P21/c (14) | 7.233 | 20.721 | 11.689 | 90.00 | 118.36 | 90.00 | -144795.516 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 7.456 | 21.219 | 11.716 | 90.00 | 119.15 | 90.00 | -1059.479 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.975 | 19.779 | 12.876 | 90.00 | 120.01 | 90.00 | -1065.251 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.440 | 20.940 | 11.598 | 90.00 | 120.78 | 90.00 | -144795.418 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.186 | 19.852 | 12.673 | 90.00 | 118.71 | 90.00 | -1059.282 eV | 3.10% | 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.