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) | 7.546 | 20.602 | 19.317 | 90.00 | 101.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.575 | 20.652 | 18.719 | 90.00 | 102.02 | 90.00 | -1914.101 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.446 | 20.074 | 18.874 | 90.00 | 101.98 | 90.00 | -215980.006 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 7.544 | 20.586 | 19.305 | 90.00 | 101.57 | 90.00 | -1902.123 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.124 | 21.052 | 17.045 | 90.00 | 101.99 | 90.00 | -1914.795 eV | 3.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.564 | 20.203 | 18.531 | 90.00 | 103.49 | 90.00 | -215979.950 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.672 | 20.566 | 18.835 | 90.00 | 104.24 | 90.00 | -1901.852 eV | 0.97% | 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.