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 | C2/c (15) | 13.625 | 6.373 | 13.883 | 90.00 | 97.11 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.637 | 6.407 | 13.890 | 90.00 | 97.38 | 90.00 | -782.281 eV | 0.14% | Download CIF |
| MACE-OFF | C2/c (15) | 13.189 | 6.155 | 13.215 | 90.00 | 97.68 | 90.00 | -70954.354 kJ/mol | 1.96% | Download CIF |
| UMA Best | C2/c (15) | 13.630 | 6.377 | 13.887 | 90.00 | 97.13 | 90.00 | -778.457 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.853 | 6.435 | 13.508 | 90.00 | 100.63 | 90.00 | -782.254 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.390 | 6.276 | 13.173 | 90.00 | 100.20 | 90.00 | -70954.160 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | C2 (5) | 13.610 | 6.267 | 13.605 | 90.00 | 100.84 | 90.00 | -778.448 eV | 0.97% | 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.