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) | 8.090 | 19.973 | 7.680 | 90.00 | 114.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.266 | 19.908 | 7.497 | 90.00 | 113.95 | 90.00 | -750.514 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.927 | 19.956 | 7.293 | 90.00 | 112.00 | 90.00 | -122664.900 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 8.096 | 20.008 | 7.688 | 90.00 | 114.26 | 90.00 | -747.935 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.360 | 19.688 | 7.505 | 90.00 | 114.62 | 90.00 | -750.503 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.736 | 19.865 | 7.539 | 90.00 | 112.65 | 90.00 | -122664.955 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.920 | 19.975 | 7.817 | 90.00 | 113.01 | 90.00 | -747.836 eV | 0.77% | 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.