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) | 8.706 | 12.239 | 13.829 | 90.00 | 93.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.295 | 12.091 | 13.160 | 90.00 | 98.87 | 90.00 | -976.394 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.560 | 12.029 | 13.135 | 90.00 | 95.66 | 90.00 | -116195.110 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 8.593 | 12.208 | 13.730 | 90.00 | 94.24 | 90.00 | -972.823 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.293 | 12.081 | 13.169 | 90.00 | 98.85 | 90.00 | -976.391 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.561 | 12.069 | 13.316 | 90.00 | 97.42 | 90.00 | -116194.988 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.552 | 11.956 | 14.111 | 90.00 | 95.48 | 90.00 | -972.655 eV | 1.19% | 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.