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) | 7.766 | 20.926 | 10.992 | 90.00 | 125.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.441 | 20.622 | 10.634 | 90.00 | 123.25 | 90.00 | -991.755 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.699 | 20.765 | 10.929 | 90.00 | 128.76 | 90.00 | -128430.997 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 7.788 | 21.019 | 11.019 | 90.00 | 125.18 | 90.00 | -988.097 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.326 | 20.608 | 10.736 | 90.00 | 121.12 | 90.00 | -991.619 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.641 | 20.717 | 10.786 | 90.00 | 124.67 | 90.00 | -128430.712 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.752 | 21.077 | 10.947 | 90.00 | 123.81 | 90.00 | -988.094 eV | 0.34% | 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.