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) | 8.155 | 13.509 | 16.025 | 90.00 | 103.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.861 | 13.768 | 15.836 | 90.00 | 103.77 | 90.00 | -1163.259 eV | 1.13% | Download CIF |
| MACE-OFF | P21 (4) | 8.138 | 12.914 | 15.952 | 90.00 | 103.42 | 90.00 | -122553.397 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 8.153 | 13.333 | 16.045 | 90.00 | 103.67 | 90.00 | -1159.795 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 7.861 | 13.711 | 15.851 | 90.00 | 103.53 | 90.00 | -1163.322 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.048 | 12.863 | 15.889 | 90.00 | 103.46 | 90.00 | -122553.494 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 8.136 | 13.212 | 16.019 | 90.00 | 103.95 | 90.00 | -1159.779 eV | 0.42% | 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.