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) | 8.661 | 16.223 | 14.288 | 90.00 | 102.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.507 | 16.249 | 13.563 | 90.00 | 100.87 | 90.00 | -1299.599 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 8.380 | 15.924 | 14.006 | 90.00 | 102.10 | 90.00 | -135135.159 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 8.620 | 16.195 | 14.244 | 90.00 | 102.73 | 90.00 | -1292.277 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 8.520 | 16.222 | 13.559 | 90.00 | 101.04 | 90.00 | -1299.598 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.351 | 15.810 | 14.110 | 90.00 | 102.09 | 90.00 | -135135.156 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 8.648 | 15.825 | 14.564 | 90.00 | 104.03 | 90.00 | -1292.179 eV | 0.87% | 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.