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) | 13.856 | 4.733 | 22.050 | 90.00 | 120.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.427 | 4.588 | 21.890 | 90.00 | 123.36 | 90.00 | -845.661 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 13.604 | 4.763 | 21.454 | 90.00 | 119.37 | 90.00 | -105905.926 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 13.911 | 4.715 | 22.052 | 90.00 | 120.10 | 90.00 | -842.980 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.070 | 4.834 | 21.978 | 90.00 | 121.00 | 90.00 | -845.048 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.169 | 4.669 | 23.418 | 90.00 | 120.09 | 90.00 | -105905.933 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.393 | 4.769 | 22.537 | 90.00 | 120.33 | 90.00 | -842.806 eV | 1.08% | 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.