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) | 40.809 | 10.266 | 19.311 | 90.00 | 117.97 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 39.820 | 10.375 | 18.754 | 90.00 | 117.71 | 90.00 | -4735.319 eV | 1.08% | Download CIF |
| MACE-OFF | C2/c (15) | 40.563 | 10.195 | 19.259 | 90.00 | 118.00 | 90.00 | -546629.296 kJ/mol | 0.26% | Download CIF |
| UMA Best | C2/c (15) | 40.813 | 10.267 | 19.313 | 90.00 | 117.97 | 90.00 | -4713.267 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 38.592 | 10.383 | 19.000 | 90.00 | 115.84 | 90.00 | -4734.851 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 40.255 | 10.161 | 19.161 | 90.00 | 118.34 | 90.00 | -546628.942 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | C2/c (15) | 38.985 | 10.518 | 19.546 | 90.00 | 115.54 | 90.00 | -4712.554 eV | 1.58% | 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.