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 | C2/c (15) | 19.799 | 16.308 | 16.874 | 90.00 | 99.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.798 | 16.308 | 16.870 | 90.00 | 99.97 | 90.00 | -3539.802 eV | 0.01% | Download CIF |
| MACE-OFF | C2/c (15) | 19.448 | 16.180 | 16.508 | 90.00 | 98.44 | 90.00 | -378900.127 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 19.801 | 16.311 | 16.875 | 90.00 | 99.93 | 90.00 | -3529.337 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.546 | 16.422 | 17.335 | 90.00 | 101.23 | 90.00 | -3538.990 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.591 | 15.999 | 16.500 | 90.00 | 99.89 | 90.00 | -378899.832 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.632 | 16.457 | 17.009 | 90.00 | 100.38 | 90.00 | -3528.935 eV | 0.47% | 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.