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) | 7.550 | 10.758 | 45.109 | 90.00 | 98.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.571 | 10.594 | 42.953 | 90.00 | 96.98 | 90.00 | -2375.008 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 7.385 | 10.246 | 44.907 | 90.00 | 96.34 | 90.00 | -265292.035 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 7.550 | 10.688 | 45.019 | 90.00 | 97.98 | 90.00 | -2363.622 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.764 | 10.445 | 42.537 | 90.00 | 97.33 | 90.00 | -2375.028 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.437 | 10.353 | 43.847 | 90.00 | 97.19 | 90.00 | -265292.108 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.742 | 10.438 | 44.571 | 90.00 | 99.39 | 90.00 | -2363.302 eV | 1.20% | 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.