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 | P-1 (2) | 9.679 | 10.025 | 10.256 | 108.14 | 97.42 | 104.58 | - | - | Download CIF |
| MACE | P-1 (2) | 9.385 | 10.117 | 10.255 | 110.73 | 103.20 | 95.91 | -611.515 eV | 2.24% | Download CIF |
| MACE-OFF | P-1 (2) | 9.116 | 10.133 | 10.295 | 109.16 | 96.47 | 105.12 | -70404.823 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 9.664 | 10.022 | 10.246 | 108.05 | 97.46 | 104.58 | -608.818 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.690 | 9.911 | 10.041 | 106.94 | 94.75 | 103.63 | -611.371 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.010 | 9.961 | 10.372 | 107.30 | 97.94 | 104.22 | -70404.823 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.435 | 9.859 | 10.347 | 99.97 | 104.25 | 103.90 | -608.744 eV | 2.29% | 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.