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) | 7.689 | 14.041 | 10.438 | 90.00 | 106.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.591 | 13.531 | 10.466 | 90.00 | 106.08 | 90.00 | -711.813 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 7.444 | 13.442 | 10.414 | 90.00 | 105.86 | 90.00 | -78836.154 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 7.667 | 13.964 | 10.410 | 90.00 | 106.36 | 90.00 | -709.231 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 7.534 | 13.258 | 10.695 | 90.00 | 106.98 | 90.00 | -711.797 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.448 | 13.095 | 10.604 | 90.00 | 105.81 | 90.00 | -78836.161 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21 (4) | 7.634 | 13.428 | 10.834 | 90.00 | 107.03 | 90.00 | -709.139 eV | 1.55% | 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.