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) | 5.636 | 8.568 | 10.542 | 90.00 | 102.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.448 | 8.225 | 10.765 | 90.00 | 103.36 | 90.00 | -336.640 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 5.480 | 8.427 | 10.399 | 90.00 | 101.64 | 90.00 | -38458.443 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 5.639 | 8.575 | 10.549 | 90.00 | 102.73 | 90.00 | -334.556 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.407 | 8.196 | 10.876 | 90.00 | 103.27 | 90.00 | -336.643 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.427 | 8.514 | 10.372 | 90.00 | 100.61 | 90.00 | -38458.436 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21 (4) | 5.548 | 8.606 | 10.585 | 90.00 | 101.39 | 90.00 | -334.550 eV | 0.53% | 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.