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) | 9.975 | 6.469 | 36.147 | 90.00 | 103.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.529 | 6.665 | 35.390 | 90.00 | 103.30 | 90.00 | -1541.648 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 9.836 | 6.346 | 35.837 | 90.00 | 103.24 | 90.00 | -157638.846 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 9.986 | 6.479 | 36.171 | 90.00 | 103.11 | 90.00 | -1538.266 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.636 | 6.758 | 35.118 | 90.00 | 104.32 | 90.00 | -1541.426 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.001 | 6.390 | 35.426 | 90.00 | 105.05 | 90.00 | -157638.647 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.184 | 6.612 | 36.056 | 90.00 | 105.84 | 90.00 | -1537.981 eV | 1.01% | 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.