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) | 7.621 | 29.717 | 10.154 | 90.00 | 131.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.236 | 29.615 | 9.859 | 90.00 | 128.80 | 90.00 | -1217.909 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.592 | 29.545 | 10.057 | 90.00 | 131.45 | 90.00 | -147142.309 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 7.643 | 29.758 | 10.175 | 90.00 | 131.42 | 90.00 | -1211.324 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.230 | 29.622 | 9.853 | 90.00 | 128.96 | 90.00 | -1217.918 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.562 | 28.916 | 9.981 | 90.00 | 130.50 | 90.00 | -147142.363 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.739 | 28.997 | 10.243 | 90.00 | 131.06 | 90.00 | -1211.130 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.