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) | 12.064 | 18.967 | 9.230 | 90.00 | 109.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.070 | 18.572 | 9.148 | 90.00 | 109.85 | 90.00 | -1447.474 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 11.770 | 18.870 | 9.111 | 90.00 | 109.69 | 90.00 | -113950.711 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 12.070 | 18.977 | 9.235 | 90.00 | 109.90 | 90.00 | -1444.466 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.136 | 18.498 | 9.079 | 90.00 | 110.13 | 90.00 | -1447.410 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.906 | 18.736 | 9.063 | 90.00 | 109.76 | 90.00 | -113950.623 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.264 | 18.895 | 9.178 | 90.00 | 110.30 | 90.00 | -1444.381 eV | 0.47% | 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.