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) | 15.617 | 5.565 | 18.620 | 90.00 | 113.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.347 | 5.445 | 18.108 | 90.00 | 112.21 | 90.00 | -969.404 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 15.546 | 5.374 | 18.284 | 90.00 | 111.97 | 90.00 | -107983.272 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 15.566 | 5.572 | 18.485 | 90.00 | 112.56 | 90.00 | -963.530 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.432 | 5.476 | 17.923 | 90.00 | 111.82 | 90.00 | -969.372 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.649 | 5.305 | 18.203 | 90.00 | 112.35 | 90.00 | -107983.418 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.854 | 5.529 | 18.157 | 90.00 | 113.12 | 90.00 | -963.524 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.