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) | 7.757 | 25.485 | 13.474 | 90.00 | 100.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.717 | 24.305 | 12.864 | 90.00 | 101.06 | 90.00 | -1834.935 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.464 | 25.170 | 13.246 | 90.00 | 100.17 | 90.00 | -192475.978 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.756 | 25.496 | 13.474 | 90.00 | 100.57 | 90.00 | -1835.796 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.825 | 24.577 | 13.106 | 90.00 | 103.30 | 90.00 | -1834.643 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.614 | 24.898 | 13.377 | 90.00 | 103.82 | 90.00 | -192475.236 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.702 | 25.696 | 13.295 | 90.00 | 100.63 | 90.00 | -1835.595 eV | 0.48% | 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.