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 | Pc (7) | 16.573 | 6.530 | 34.538 | 90.00 | 114.44 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 16.438 | 6.488 | 34.241 | 90.00 | 117.65 | 90.00 | -2353.698 eV | 0.68% | Download CIF |
| MACE-OFF | Pc (7) | 16.408 | 6.439 | 33.761 | 90.00 | 114.89 | 90.00 | -246248.807 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pc (7) | 16.578 | 6.533 | 34.546 | 90.00 | 114.44 | 90.00 | -2343.146 eV | 0.01% | Download CIF |
| GAFF+MACE | Pc (7) | 16.421 | 6.493 | 34.227 | 90.00 | 117.57 | 90.00 | -2353.696 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 16.380 | 6.476 | 33.683 | 90.00 | 114.76 | 90.00 | -246248.798 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pc (7) | 16.548 | 6.643 | 34.365 | 90.00 | 113.91 | 90.00 | -2343.047 eV | 0.44% | 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.