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) | 7.891 | 23.074 | 9.319 | 90.00 | 93.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.484 | 22.822 | 8.946 | 90.00 | 94.46 | 90.00 | -1137.858 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 7.685 | 22.749 | 9.055 | 90.00 | 94.45 | 90.00 | -106471.385 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 7.835 | 23.041 | 9.266 | 90.00 | 93.81 | 90.00 | -1133.328 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.346 | 22.683 | 9.092 | 90.00 | 94.36 | 90.00 | -1137.871 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.431 | 22.388 | 9.231 | 90.00 | 96.53 | 90.00 | -106471.384 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.604 | 22.736 | 9.370 | 90.00 | 95.93 | 90.00 | -1133.230 eV | 1.21% | 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.