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) | 5.990 | 19.417 | 18.125 | 90.00 | 98.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.951 | 19.223 | 17.977 | 90.00 | 98.14 | 90.00 | -1375.709 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 5.872 | 19.137 | 17.831 | 90.00 | 96.44 | 90.00 | -141712.237 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 5.991 | 19.424 | 18.130 | 90.00 | 98.27 | 90.00 | -1370.694 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.132 | 17.971 | 18.434 | 90.00 | 102.11 | 90.00 | -1375.813 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.795 | 18.255 | 18.745 | 90.00 | 98.85 | 90.00 | -141712.135 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.932 | 18.336 | 19.411 | 90.00 | 99.92 | 90.00 | -1370.431 eV | 2.42% | 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.