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) | 10.026 | 9.230 | 16.943 | 90.00 | 97.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.237 | 9.019 | 16.281 | 90.00 | 101.40 | 90.00 | -1060.418 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.881 | 8.941 | 16.436 | 90.00 | 97.23 | 90.00 | -109687.554 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 10.036 | 9.222 | 16.939 | 90.00 | 97.35 | 90.00 | -1056.811 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.002 | 9.176 | 16.312 | 90.00 | 94.86 | 90.00 | -1059.812 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.746 | 8.960 | 16.794 | 90.00 | 91.24 | 90.00 | -109687.293 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.887 | 9.181 | 16.940 | 90.00 | 91.77 | 90.00 | -1056.629 eV | 0.84% | 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.