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) | 7.140 | 18.713 | 7.641 | 90.00 | 91.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.968 | 17.589 | 7.373 | 90.00 | 90.69 | 90.00 | -677.651 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 6.857 | 18.872 | 7.210 | 90.00 | 90.01 | 90.00 | -68440.214 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 7.145 | 18.729 | 7.641 | 90.00 | 91.32 | 90.00 | -677.506 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.530 | 18.290 | 7.473 | 90.00 | 91.24 | 90.00 | -677.241 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.509 | 18.897 | 7.572 | 90.00 | 92.33 | 90.00 | -68440.171 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.687 | 18.846 | 7.722 | 90.00 | 91.87 | 90.00 | -677.432 eV | 1.40% | 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.