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) | 6.199 | 19.910 | 24.478 | 90.00 | 96.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.860 | 20.088 | 24.112 | 90.00 | 95.96 | 90.00 | -1942.703 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 6.091 | 19.435 | 23.626 | 90.00 | 96.64 | 90.00 | -202455.095 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 6.128 | 19.879 | 24.632 | 90.00 | 96.24 | 90.00 | -1927.219 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.984 | 19.383 | 25.023 | 90.00 | 96.81 | 90.00 | -1940.280 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.199 | 18.941 | 24.700 | 90.00 | 98.79 | 90.00 | -202453.871 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.298 | 19.377 | 25.354 | 90.00 | 97.39 | 90.00 | -1925.997 eV | 1.40% | 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.