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) | 6.082 | 8.299 | 20.852 | 90.00 | 97.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.884 | 8.461 | 21.401 | 90.00 | 96.19 | 90.00 | -731.419 eV | 1.43% | Download CIF |
| MACE-OFF | P21 (4) | 6.051 | 8.157 | 20.840 | 90.00 | 97.72 | 90.00 | -84945.684 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21 (4) | 6.096 | 8.335 | 20.928 | 90.00 | 97.51 | 90.00 | -728.770 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 5.696 | 8.921 | 20.982 | 90.00 | 92.61 | 90.00 | -731.251 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.938 | 8.232 | 20.919 | 90.00 | 92.90 | 90.00 | -84945.552 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 5.878 | 8.660 | 21.066 | 90.00 | 92.79 | 90.00 | -728.576 eV | 1.89% | 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.