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) | 11.735 | 5.317 | 17.913 | 90.00 | 121.78 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.851 | 5.324 | 17.917 | 90.00 | 121.56 | 90.00 | -574.650 eV | 0.21% | Download CIF |
| MACE-OFF | P21/c (14) | 11.723 | 5.275 | 17.626 | 90.00 | 121.74 | 90.00 | -109104.112 kJ/mol | 0.42% | Download CIF |
| UMA | P21/c (14) | 11.832 | 5.375 | 18.092 | 90.00 | 121.61 | 90.00 | -571.450 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.527 | 5.371 | 16.257 | 90.00 | 107.08 | 90.00 | -574.560 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.696 | 5.246 | 17.119 | 90.00 | 119.50 | 90.00 | -109104.115 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.578 | 5.457 | 17.035 | 90.00 | 114.58 | 90.00 | -571.264 eV | 2.15% | 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.