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) | 11.065 | 7.759 | 16.488 | 90.00 | 106.53 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.984 | 7.729 | 16.201 | 90.00 | 107.47 | 90.00 | -915.196 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 10.668 | 7.415 | 16.310 | 90.00 | 105.95 | 90.00 | -97513.884 kJ/mol | 1.57% | Download CIF |
| UMA | P21/c (14) | 10.923 | 7.665 | 16.307 | 90.00 | 105.59 | 90.00 | -910.293 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.542 | 7.895 | 16.344 | 90.00 | 107.39 | 90.00 | -915.138 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.501 | 7.428 | 16.476 | 90.00 | 106.36 | 90.00 | -97513.870 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.135 | 8.383 | 16.009 | 90.00 | 103.12 | 90.00 | -910.047 eV | 3.54% | 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.