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) | 10.506 | 12.154 | 13.004 | 90.00 | 103.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.191 | 11.734 | 13.745 | 90.00 | 103.81 | 90.00 | -1105.948 eV | 2.08% | Download CIF |
| MACE-OFF | P21/c (14) | 10.447 | 11.946 | 12.868 | 90.00 | 102.49 | 90.00 | -146765.800 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 10.558 | 12.220 | 13.087 | 90.00 | 103.31 | 90.00 | -1099.029 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.195 | 12.011 | 13.506 | 90.00 | 108.43 | 90.00 | -1106.429 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.510 | 11.877 | 12.786 | 90.00 | 102.66 | 90.00 | -146765.772 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.675 | 12.262 | 13.056 | 90.00 | 104.78 | 90.00 | -1098.985 eV | 0.63% | 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.