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) | 9.608 | 7.764 | 10.183 | 90.00 | 104.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.597 | 7.583 | 10.068 | 90.00 | 105.13 | 90.00 | -478.369 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 9.507 | 7.666 | 10.069 | 90.00 | 104.35 | 90.00 | -59180.755 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 9.613 | 7.770 | 10.194 | 90.00 | 104.03 | 90.00 | -476.064 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.578 | 7.541 | 10.098 | 90.00 | 104.18 | 90.00 | -478.329 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.451 | 7.609 | 9.996 | 90.00 | 104.06 | 90.00 | -59180.761 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 9.595 | 7.800 | 10.155 | 90.00 | 103.46 | 90.00 | -476.031 eV | 0.20% | 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.