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) | 6.892 | 19.018 | 7.256 | 90.00 | 117.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.578 | 18.330 | 7.252 | 90.00 | 113.46 | 90.00 | -571.970 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 6.775 | 18.730 | 7.298 | 90.00 | 118.17 | 90.00 | -66251.375 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 6.896 | 19.032 | 7.258 | 90.00 | 117.11 | 90.00 | -569.988 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.540 | 18.315 | 7.159 | 90.00 | 111.30 | 90.00 | -571.989 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.780 | 18.805 | 7.252 | 90.00 | 117.71 | 90.00 | -66251.352 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.821 | 19.322 | 7.210 | 90.00 | 114.43 | 90.00 | -569.941 eV | 0.79% | 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.