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) | 4.024 | 16.763 | 18.250 | 90.00 | 96.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.654 | 15.992 | 16.628 | 90.00 | 95.11 | 90.00 | -805.276 eV | 4.96% | Download CIF |
| MACE-OFF | P21/c (14) | 3.987 | 16.598 | 18.122 | 90.00 | 93.95 | 90.00 | -129503.396 kJ/mol | 0.64% | Download CIF |
| UMA | P21/c (14) | 4.165 | 16.679 | 17.937 | 90.00 | 95.22 | 90.00 | -802.562 eV | 1.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.657 | 15.979 | 16.626 | 90.00 | 95.10 | 90.00 | -805.277 eV | 4.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.821 | 16.857 | 18.858 | 90.00 | 93.63 | 90.00 | -129503.401 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 4.098 | 16.819 | 18.054 | 90.00 | 95.11 | 90.00 | -802.519 eV | 0.64% | 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.