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) | 6.241 | 11.538 | 9.128 | 90.00 | 100.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.139 | 10.933 | 9.116 | 90.00 | 100.47 | 90.00 | -430.273 eV | 1.18% | Download CIF |
| MACE-OFF | P21 (4) | 6.161 | 11.123 | 8.809 | 90.00 | 100.86 | 90.00 | -50934.802 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 6.230 | 11.520 | 9.115 | 90.00 | 100.52 | 90.00 | -428.226 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 6.251 | 10.790 | 9.203 | 90.00 | 103.27 | 90.00 | -430.205 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.285 | 10.944 | 8.882 | 90.00 | 102.55 | 90.00 | -50934.782 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 6.365 | 11.233 | 8.977 | 90.00 | 102.58 | 90.00 | -428.149 eV | 1.24% | 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.