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) | 15.003 | 7.611 | 18.891 | 90.00 | 118.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.597 | 7.556 | 18.508 | 90.00 | 119.97 | 90.00 | -1229.054 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 14.958 | 7.283 | 18.333 | 90.00 | 118.59 | 90.00 | -133172.369 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 15.017 | 7.429 | 18.718 | 90.00 | 118.60 | 90.00 | -1224.534 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.258 | 7.567 | 18.513 | 90.00 | 119.22 | 90.00 | -1229.113 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.890 | 7.287 | 18.313 | 90.00 | 118.38 | 90.00 | -133172.364 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.832 | 7.435 | 18.690 | 90.00 | 118.33 | 90.00 | -1224.548 eV | 0.78% | 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.