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) | 4.632 | 9.857 | 10.631 | 90.00 | 92.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.212 | 9.523 | 9.945 | 90.00 | 103.00 | 90.00 | -309.203 eV | 4.74% | Download CIF |
| MACE-OFF | P21 (4) | 4.486 | 9.623 | 10.351 | 90.00 | 91.99 | 90.00 | -40216.500 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 4.639 | 9.945 | 10.841 | 90.00 | 92.02 | 90.00 | -308.022 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 4.443 | 9.806 | 10.650 | 90.00 | 98.32 | 90.00 | -308.687 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.448 | 9.937 | 10.107 | 90.00 | 96.14 | 90.00 | -40216.452 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21 (4) | 4.516 | 10.167 | 10.607 | 90.00 | 95.06 | 90.00 | -307.890 eV | 1.25% | 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.