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) | 10.452 | 16.148 | 17.434 | 90.00 | 121.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.159 | 16.129 | 17.246 | 90.00 | 120.70 | 90.00 | -1764.465 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.332 | 15.915 | 17.476 | 90.00 | 121.18 | 90.00 | -223568.430 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 10.492 | 16.136 | 17.478 | 90.00 | 121.31 | 90.00 | -1755.195 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.146 | 16.126 | 16.777 | 90.00 | 117.98 | 90.00 | -1764.653 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.611 | 15.675 | 16.709 | 90.00 | 118.84 | 90.00 | -223568.021 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.771 | 15.946 | 17.300 | 90.00 | 121.10 | 90.00 | -1754.754 eV | 0.85% | 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.