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) | 6.598 | 5.683 | 12.366 | 90.00 | 96.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.678 | 5.365 | 12.472 | 90.00 | 99.78 | 90.00 | -301.167 eV | 1.55% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.720 | 5.666 | 12.411 | 90.00 | 97.41 | 90.00 | -47852.627 kJ/mol | 0.47% | Download CIF |
| UMA | P21 (4) | 6.622 | 5.777 | 12.644 | 90.00 | 96.90 | 90.00 | -300.396 eV | 0.72% | Download CIF |
| GAFF+MACE | P21 (4) | 6.837 | 5.435 | 12.181 | 90.00 | 104.90 | 90.00 | -301.034 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.105 | 5.359 | 12.507 | 90.00 | 106.38 | 90.00 | -47852.528 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | P21 (4) | 6.902 | 5.656 | 12.643 | 90.00 | 103.71 | 90.00 | -300.240 eV | 1.86% | 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.