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) | 8.241 | 12.698 | 12.194 | 90.00 | 95.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.762 | 12.693 | 12.245 | 90.00 | 91.73 | 90.00 | -843.214 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.168 | 12.572 | 11.551 | 90.00 | 99.52 | 90.00 | -101712.792 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 8.169 | 12.662 | 11.936 | 90.00 | 96.40 | 90.00 | -838.774 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.590 | 12.532 | 12.560 | 90.00 | 92.04 | 90.00 | -843.246 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.641 | 12.622 | 11.006 | 90.00 | 101.31 | 90.00 | -101712.792 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.877 | 12.701 | 11.133 | 90.00 | 99.91 | 90.00 | -838.733 eV | 3.15% | 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.