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) | 10.113 | 19.011 | 21.771 | 90.00 | 103.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.868 | 18.739 | 21.036 | 90.00 | 102.51 | 90.00 | -2703.132 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 9.957 | 18.712 | 21.243 | 90.00 | 103.75 | 90.00 | -250954.615 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 10.102 | 18.991 | 21.734 | 90.00 | 103.42 | 90.00 | -2695.458 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.788 | 18.960 | 21.221 | 90.00 | 102.48 | 90.00 | -2702.881 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.793 | 18.704 | 21.189 | 90.00 | 103.24 | 90.00 | -250954.703 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.899 | 18.927 | 21.525 | 90.00 | 102.97 | 90.00 | -2695.561 eV | 0.66% | 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.