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) | 11.386 | 7.575 | 21.001 | 90.00 | 107.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.600 | 7.198 | 21.630 | 90.00 | 108.56 | 90.00 | -1179.377 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.336 | 7.382 | 20.822 | 90.00 | 107.33 | 90.00 | -138804.366 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 11.398 | 7.617 | 21.007 | 90.00 | 107.18 | 90.00 | -1177.767 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.484 | 8.045 | 20.303 | 90.00 | 111.72 | 90.00 | -1177.881 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.255 | 7.765 | 19.940 | 90.00 | 110.16 | 90.00 | -138804.119 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.465 | 7.962 | 20.789 | 90.00 | 111.29 | 90.00 | -1177.398 eV | 1.51% | 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.