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) | 20.490 | 9.735 | 24.391 | 90.00 | 99.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.322 | 9.710 | 23.214 | 90.00 | 95.91 | 90.00 | -3210.315 eV | 1.31% | Download CIF |
| MACE-OFF | C2/c (15) | 20.332 | 9.729 | 24.076 | 90.00 | 100.56 | 90.00 | -439256.935 kJ/mol | 0.46% | Download CIF |
| UMA Best | C2/c (15) | 20.505 | 9.740 | 24.410 | 90.00 | 99.47 | 90.00 | -3197.273 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.318 | 9.711 | 23.212 | 90.00 | 95.81 | 90.00 | -3210.317 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.050 | 9.734 | 24.151 | 90.00 | 100.33 | 90.00 | -439257.076 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.532 | 9.673 | 24.434 | 90.00 | 98.25 | 90.00 | -3196.751 eV | 0.28% | 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.