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) | 9.508 | 10.372 | 10.050 | 90.00 | 103.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.515 | 10.188 | 9.831 | 90.00 | 104.46 | 90.00 | -637.146 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 9.267 | 10.093 | 9.722 | 90.00 | 103.38 | 90.00 | -59736.940 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21 (4) | 9.476 | 10.322 | 9.981 | 90.00 | 103.54 | 90.00 | -635.101 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 9.340 | 10.075 | 9.968 | 90.00 | 102.21 | 90.00 | -636.992 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.296 | 9.901 | 9.844 | 90.00 | 102.39 | 90.00 | -59736.908 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 9.379 | 10.073 | 10.038 | 90.00 | 102.79 | 90.00 | -635.066 eV | 0.80% | 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.