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) | 4.964 | 16.982 | 10.804 | 90.00 | 100.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.671 | 16.708 | 11.296 | 90.00 | 95.89 | 90.00 | -602.966 eV | 2.46% | Download CIF |
| MACE-OFF | P21/c (14) | 4.955 | 16.545 | 10.471 | 90.00 | 103.00 | 90.00 | -79859.320 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 4.959 | 17.014 | 10.814 | 90.00 | 100.81 | 90.00 | -601.313 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.917 | 17.342 | 10.706 | 90.00 | 96.36 | 90.00 | -602.531 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.957 | 16.580 | 10.282 | 90.00 | 102.17 | 90.00 | -79859.328 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.951 | 17.207 | 10.952 | 90.00 | 101.43 | 90.00 | -600.978 eV | 0.56% | 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.