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) | 10.686 | 5.421 | 13.636 | 90.00 | 95.75 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.670 | 5.433 | 13.511 | 90.00 | 96.20 | 90.00 | -543.822 eV | 0.25% | Download CIF |
| MACE-OFF | P21 (4) | 10.565 | 5.319 | 13.306 | 90.00 | 94.72 | 90.00 | -64116.188 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 10.718 | 5.437 | 13.649 | 90.00 | 95.71 | 90.00 | -541.161 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 10.697 | 5.559 | 13.099 | 90.00 | 97.33 | 90.00 | -543.732 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.563 | 5.464 | 13.045 | 90.00 | 95.22 | 90.00 | -64116.153 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 10.784 | 5.576 | 13.226 | 90.00 | 96.52 | 90.00 | -541.121 eV | 1.20% | 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.