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 | Cc (9) | 18.721 | 18.189 | 30.942 | 90.00 | 99.29 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 18.520 | 18.078 | 30.602 | 90.00 | 98.77 | 90.00 | -6936.229 eV | 0.51% | Download CIF |
| MACE-OFF | Cc (9) | 18.444 | 18.148 | 30.464 | 90.00 | 100.19 | 90.00 | -798816.074 kJ/mol | 0.62% | Download CIF |
| UMA Best | Cc (9) | 18.641 | 18.184 | 31.045 | 90.00 | 99.27 | 90.00 | -6914.828 eV | 0.13% | Download CIF |
| GAFF+MACE | Cc (9) | 18.332 | 17.659 | 31.139 | 90.00 | 96.19 | 90.00 | -6936.703 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 18.400 | 17.912 | 30.489 | 90.00 | 98.43 | 90.00 | -798815.861 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Cc (9) | 18.641 | 18.031 | 31.054 | 90.00 | 98.25 | 90.00 | -6914.401 eV | 0.37% | 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.