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) | 9.180 | 6.233 | 10.730 | 90.00 | 104.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.672 | 5.791 | 10.861 | 90.00 | 103.23 | 90.00 | -374.524 eV | 2.39% | Download CIF |
| MACE-OFF | P21 (4) | 9.235 | 6.096 | 10.407 | 90.00 | 104.51 | 90.00 | -53496.055 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 9.178 | 6.241 | 10.742 | 90.00 | 103.88 | 90.00 | -373.780 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 8.518 | 6.153 | 10.611 | 90.00 | 101.98 | 90.00 | -374.382 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.927 | 6.280 | 10.240 | 90.00 | 102.10 | 90.00 | -53495.995 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21 (4) | 9.167 | 6.195 | 10.786 | 90.00 | 103.35 | 90.00 | -373.701 eV | 0.29% | 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.