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 | P21212 (18) | 12.117 | 20.422 | 8.541 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 11.655 | 20.079 | 8.425 | 90.00 | 90.00 | 90.00 | -1415.900 eV | 1.14% | Download CIF |
| MACE-OFF | P21212 (18) | 11.755 | 20.083 | 8.414 | 90.00 | 90.00 | 90.00 | -176300.597 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21212 (18) | 12.119 | 20.430 | 8.546 | 90.00 | 90.00 | 90.00 | -1412.386 eV | 0.02% | Download CIF |
| GAFF+MACE | P21212 (18) | 11.623 | 19.963 | 8.469 | 90.00 | 90.00 | 90.00 | -1415.882 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 11.634 | 19.940 | 8.579 | 90.00 | 90.00 | 90.00 | -176300.530 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21212 (18) | 11.921 | 20.345 | 8.774 | 90.00 | 90.00 | 90.00 | -1412.020 eV | 0.79% | 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.