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) | 9.516 | 18.668 | 14.397 | 90.00 | 118.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.238 | 18.255 | 14.186 | 90.00 | 118.93 | 90.00 | -1376.210 eV | 1.15% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.514 | 18.661 | 14.401 | 90.00 | 118.47 | 90.00 | -258203.008 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 9.567 | 18.875 | 14.538 | 90.00 | 118.21 | 90.00 | -1362.699 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.262 | 18.326 | 14.348 | 90.00 | 119.17 | 90.00 | -1376.127 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.486 | 18.503 | 14.731 | 90.00 | 119.63 | 90.00 | -258202.964 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.573 | 18.832 | 14.840 | 90.00 | 119.17 | 90.00 | -1362.622 eV | 0.82% | 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.