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) | 11.031 | 7.626 | 17.855 | 90.00 | 90.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.640 | 7.291 | 17.551 | 90.00 | 90.02 | 90.00 | -1049.178 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 10.578 | 7.251 | 16.780 | 90.00 | 92.63 | 90.00 | -105156.245 kJ/mol | 2.71% | Download CIF |
| UMA Best | P21/c (14) | 10.968 | 7.553 | 17.799 | 90.00 | 90.05 | 90.00 | -1041.646 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.641 | 7.358 | 17.592 | 90.00 | 90.24 | 90.00 | -1049.146 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.717 | 7.380 | 17.560 | 90.00 | 91.28 | 90.00 | -106499.008 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.917 | 7.524 | 17.795 | 90.00 | 90.56 | 90.00 | -1041.569 eV | 0.46% | 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.