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 (4) | 7.309 | 23.574 | 14.119 | 90.00 | 99.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.058 | 23.591 | 13.879 | 90.00 | 97.81 | 90.00 | -1637.295 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 7.167 | 23.540 | 13.737 | 90.00 | 99.74 | 90.00 | -160734.614 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 7.271 | 23.610 | 13.896 | 90.00 | 99.02 | 90.00 | -1628.635 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 7.183 | 23.402 | 13.653 | 90.00 | 96.93 | 90.00 | -1637.132 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.248 | 23.357 | 13.379 | 90.00 | 98.48 | 90.00 | -160734.631 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21 (4) | 7.393 | 23.494 | 13.648 | 90.00 | 98.33 | 90.00 | -1628.531 eV | 0.88% | 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.