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) | 5.707 | 16.333 | 10.117 | 90.00 | 99.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.627 | 16.144 | 9.781 | 90.00 | 97.28 | 90.00 | -625.873 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 5.606 | 15.617 | 9.871 | 90.00 | 101.33 | 90.00 | -76384.807 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 5.657 | 16.286 | 10.019 | 90.00 | 99.89 | 90.00 | -622.357 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.453 | 16.232 | 9.982 | 90.00 | 97.81 | 90.00 | -625.811 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.154 | 16.088 | 10.263 | 90.00 | 102.47 | 90.00 | -76384.789 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.370 | 16.499 | 10.331 | 90.00 | 101.25 | 90.00 | -622.302 eV | 1.67% | 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.