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) | 8.624 | 6.872 | 12.048 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.407 | 6.786 | 11.713 | 90.00 | 96.32 | 90.00 | -488.825 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 8.549 | 6.698 | 11.841 | 90.00 | 100.47 | 90.00 | -71031.106 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 8.626 | 6.874 | 12.053 | 90.00 | 98.26 | 90.00 | -485.246 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.456 | 6.771 | 11.642 | 90.00 | 96.54 | 90.00 | -488.812 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.628 | 6.710 | 11.762 | 90.00 | 100.02 | 90.00 | -71031.093 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.692 | 6.890 | 11.929 | 90.00 | 98.30 | 90.00 | -485.189 eV | 0.34% | 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.