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) | 23.898 | 7.589 | 19.137 | 90.00 | 102.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.212 | 7.160 | 18.501 | 90.00 | 105.31 | 90.00 | -2372.334 eV | 1.93% | Download CIF |
| MACE-OFF | C2/c (15) | 23.409 | 7.184 | 18.963 | 90.00 | 103.57 | 90.00 | -253457.968 kJ/mol | 1.44% | Download CIF |
| UMA Best | C2/c (15) | 23.750 | 7.555 | 19.148 | 90.00 | 103.28 | 90.00 | -2361.830 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.228 | 7.154 | 18.504 | 90.00 | 105.34 | 90.00 | -2372.335 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.489 | 7.206 | 18.897 | 90.00 | 103.83 | 90.00 | -253457.964 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.713 | 7.470 | 19.133 | 90.00 | 104.30 | 90.00 | -2361.658 eV | 0.52% | 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.