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) | 8.398 | 5.382 | 10.206 | 90.00 | 97.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.417 | 5.951 | 9.311 | 90.00 | 95.92 | 90.00 | -314.691 eV | 5.28% | Download CIF |
| MACE-OFF | P21 (4) | 7.744 | 5.551 | 9.898 | 90.00 | 95.57 | 90.00 | -44534.300 kJ/mol | 2.46% | Download CIF |
| UMA Best | P21 (4) | 8.363 | 5.345 | 10.183 | 90.00 | 96.88 | 90.00 | -313.772 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 7.141 | 6.139 | 9.366 | 90.00 | 95.82 | 90.00 | -314.708 eV | 6.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.234 | 6.007 | 9.538 | 90.00 | 95.75 | 90.00 | -44534.292 kJ/mol | 5.46% | Download CIF |
| GAFF+UMA | P21 (4) | 7.876 | 5.719 | 9.825 | 90.00 | 95.48 | 90.00 | -313.741 eV | 2.85% | 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.