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) | 10.409 | 6.110 | 17.979 | 90.00 | 95.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.808 | 6.514 | 17.292 | 90.00 | 97.14 | 90.00 | -693.048 eV | 2.90% | Download CIF |
| MACE-OFF | P21/c (14) | 10.335 | 6.125 | 17.546 | 90.00 | 94.28 | 90.00 | -130191.631 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 10.473 | 6.148 | 18.049 | 90.00 | 94.84 | 90.00 | -691.884 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.792 | 6.658 | 17.104 | 90.00 | 98.44 | 90.00 | -693.078 eV | 3.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.051 | 6.214 | 17.917 | 90.00 | 92.12 | 90.00 | -130191.558 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.081 | 6.279 | 18.464 | 90.00 | 90.01 | 90.00 | -691.850 eV | 1.90% | 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.