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 | C2/c (15) | 20.520 | 9.744 | 24.434 | 90.00 | 99.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.319 | 9.711 | 23.222 | 90.00 | 95.93 | 90.00 | -3210.314 eV | 1.37% | Download CIF |
| MACE-OFF | C2/c (15) | 20.366 | 9.729 | 24.183 | 90.00 | 100.59 | 90.00 | -439256.811 kJ/mol | 0.43% | Download CIF |
| UMA Best | C2/c (15) | 20.524 | 9.745 | 24.439 | 90.00 | 99.47 | 90.00 | -3197.267 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.002 | 9.785 | 24.041 | 90.00 | 97.53 | 90.00 | -3208.840 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.047 | 9.734 | 24.154 | 90.00 | 100.33 | 90.00 | -439257.075 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.546 | 9.673 | 24.454 | 90.00 | 98.27 | 90.00 | -3196.782 eV | 0.27% | 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.