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) | 8.733 | 8.058 | 23.985 | 90.00 | 100.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.776 | 7.935 | 21.830 | 90.00 | 101.22 | 90.00 | -1057.520 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.038 | 8.321 | 20.442 | 90.00 | 97.29 | 90.00 | -112834.215 kJ/mol | 4.60% | Download CIF |
| UMA | P21/c (14) | 8.647 | 7.927 | 23.406 | 90.00 | 99.40 | 90.00 | -1052.730 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.766 | 7.949 | 21.852 | 90.00 | 101.10 | 90.00 | -1057.534 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.598 | 7.814 | 22.939 | 90.00 | 99.91 | 90.00 | -114292.168 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.698 | 7.989 | 23.543 | 90.00 | 99.94 | 90.00 | -1052.646 eV | 0.54% | 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.