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/c (14) | 9.326 | 9.208 | 11.953 | 90.00 | 93.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.107 | 9.013 | 11.573 | 90.00 | 93.44 | 90.00 | -662.319 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.619 | 9.372 | 12.076 | 90.00 | 91.19 | 90.00 | -76523.604 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 9.334 | 9.229 | 11.977 | 90.00 | 93.53 | 90.00 | -658.896 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.011 | 9.189 | 11.785 | 90.00 | 92.21 | 90.00 | -661.702 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.238 | 8.991 | 11.628 | 90.00 | 94.22 | 90.00 | -76523.735 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.292 | 9.333 | 11.684 | 90.00 | 93.98 | 90.00 | -658.662 eV | 0.69% | 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.