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) | 10.207 | 10.210 | 23.844 | 90.00 | 102.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.844 | 9.843 | 26.053 | 90.00 | 100.60 | 90.00 | -1461.230 eV | 2.89% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.226 | 10.210 | 24.862 | 90.00 | 102.08 | 90.00 | -274985.181 kJ/mol | 0.76% | Download CIF |
| UMA | P21/c (14) | 10.381 | 10.383 | 24.244 | 90.00 | 102.19 | 90.00 | -1476.805 eV | 0.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.823 | 9.840 | 27.246 | 90.00 | 110.49 | 90.00 | -1461.521 eV | 4.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.409 | 9.919 | 25.892 | 90.00 | 111.96 | 90.00 | -274985.121 kJ/mol | 3.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.571 | 10.146 | 25.803 | 90.00 | 113.14 | 90.00 | -1476.541 eV | 3.08% | 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.