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) | 5.294 | 9.705 | 15.059 | 90.00 | 96.01 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.294 | 9.705 | 15.059 | 90.00 | 96.01 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.288 | 9.578 | 15.375 | 90.00 | 95.08 | 90.00 | -93594.525 kJ/mol | 0.67% | Download CIF |
| UMA | P21/c (14) | 5.404 | 9.850 | 15.356 | 90.00 | 96.11 | 90.00 | -517.380 eV | 0.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.294 | 9.705 | 15.059 | 90.00 | 96.01 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.261 | 9.526 | 15.710 | 90.00 | 95.32 | 90.00 | -93594.532 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.451 | 9.791 | 15.885 | 90.00 | 95.10 | 90.00 | -517.211 eV | 1.64% | 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.