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) | 9.817 | 10.003 | 20.326 | 90.00 | 113.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.330 | 9.932 | 20.271 | 90.00 | 112.91 | 90.00 | -1231.094 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 8.251 | 9.040 | 18.737 | 90.00 | 108.80 | 90.00 | -112721.610 kJ/mol | 5.97% | Download CIF |
| UMA Best | P21/c (14) | 9.803 | 9.981 | 20.274 | 90.00 | 113.05 | 90.00 | -1226.371 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.520 | 9.921 | 20.167 | 90.00 | 112.96 | 90.00 | -1230.970 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.628 | 9.939 | 19.383 | 90.00 | 112.25 | 90.00 | -114336.963 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.775 | 9.995 | 20.031 | 90.00 | 112.95 | 90.00 | -1226.148 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.