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 | C2/c (15) | 21.587 | 5.915 | 8.415 | 90.00 | 94.98 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.954 | 5.518 | 8.542 | 90.00 | 93.77 | 90.00 | -747.838 eV | 2.54% | Download CIF |
| MACE-OFF | C2/c (15) | 21.885 | 5.744 | 8.148 | 90.00 | 93.35 | 90.00 | -74451.511 kJ/mol | 1.39% | Download CIF |
| UMA | C2/c (15) | 22.225 | 5.819 | 8.762 | 90.00 | 92.46 | 90.00 | -744.523 eV | 1.68% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.766 | 5.535 | 8.628 | 90.00 | 92.43 | 90.00 | -747.786 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF Best | C2/c (15) | 21.630 | 5.678 | 8.565 | 90.00 | 96.45 | 90.00 | -74451.247 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.961 | 5.757 | 8.888 | 90.00 | 94.28 | 90.00 | -744.464 eV | 1.73% | 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.