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 | C2/c (15) | 23.994 | 5.537 | 16.726 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 23.994 | 5.537 | 16.726 | 90.00 | 97.03 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 24.014 | 5.445 | 16.389 | 90.00 | 96.14 | 90.00 | -181393.643 kJ/mol | 0.71% | Download CIF |
| UMA | C2/c (15) | 24.024 | 5.549 | 16.767 | 90.00 | 96.99 | 90.00 | -1516.874 eV | 0.10% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.071 | 5.410 | 17.772 | 90.00 | 98.46 | 90.00 | -1521.679 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.923 | 5.405 | 16.516 | 90.00 | 96.00 | 90.00 | -181393.642 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.683 | 5.465 | 17.216 | 90.00 | 96.04 | 90.00 | -1516.789 eV | 1.02% | 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.