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 (4) | 9.440 | 5.883 | 19.665 | 90.00 | 103.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.428 | 5.807 | 19.575 | 90.00 | 103.24 | 90.00 | -692.074 eV | 0.37% | Download CIF |
| MACE-OFF | P21 (4) | 9.443 | 5.769 | 19.046 | 90.00 | 103.71 | 90.00 | -81089.368 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21 (4) | 9.449 | 5.887 | 19.682 | 90.00 | 103.84 | 90.00 | -688.775 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 9.478 | 5.668 | 19.644 | 90.00 | 101.40 | 90.00 | -692.017 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.956 | 5.985 | 18.884 | 90.00 | 98.50 | 90.00 | -81089.318 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P21 (4) | 9.039 | 6.193 | 19.414 | 90.00 | 98.10 | 90.00 | -688.686 eV | 2.33% | 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.