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) | 7.420 | 10.180 | 8.353 | 90.00 | 112.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.211 | 9.712 | 8.161 | 90.00 | 112.44 | 90.00 | -361.447 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.135 | 9.644 | 8.087 | 90.00 | 109.99 | 90.00 | -51197.317 kJ/mol | 2.32% | Download CIF |
| UMA Best | P21/c (14) | 7.427 | 10.201 | 8.367 | 90.00 | 112.90 | 90.00 | -361.712 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.220 | 9.610 | 8.083 | 90.00 | 111.86 | 90.00 | -361.426 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.101 | 9.573 | 8.224 | 90.00 | 110.37 | 90.00 | -51197.311 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.086 | 9.990 | 8.493 | 90.00 | 112.92 | 90.00 | -361.674 eV | 1.34% | 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.