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) | 6.874 | 20.497 | 12.239 | 90.00 | 119.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.789 | 19.327 | 12.034 | 90.00 | 121.02 | 90.00 | -1001.030 eV | 1.57% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.839 | 20.365 | 12.068 | 90.00 | 119.53 | 90.00 | -115483.209 kJ/mol | 0.43% | Download CIF |
| UMA | P21/c (14) | 6.982 | 20.509 | 12.346 | 90.00 | 120.31 | 90.00 | -1000.402 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.751 | 20.458 | 11.110 | 90.00 | 120.84 | 90.00 | -1001.020 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.959 | 20.002 | 12.073 | 90.00 | 120.15 | 90.00 | -115483.223 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.783 | 19.579 | 11.048 | 90.00 | 120.51 | 90.00 | -999.429 eV | 7.08% | 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.