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) | 3.753 | 14.540 | 16.141 | 90.00 | 100.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.725 | 14.844 | 15.589 | 90.00 | 98.37 | 90.00 | -550.342 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 3.818 | 14.547 | 16.129 | 90.00 | 101.90 | 90.00 | -70193.631 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 3.777 | 14.614 | 16.164 | 90.00 | 100.84 | 90.00 | -549.009 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.747 | 15.208 | 15.039 | 90.00 | 95.30 | 90.00 | -550.036 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.712 | 15.286 | 15.637 | 90.00 | 97.17 | 90.00 | -70193.395 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.847 | 15.356 | 15.261 | 90.00 | 97.14 | 90.00 | -548.769 eV | 2.61% | 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.