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) | 25.348 | 7.306 | 19.347 | 90.00 | 94.19 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.511 | 7.059 | 19.079 | 90.00 | 95.38 | 90.00 | -2402.213 eV | 1.46% | Download CIF |
| MACE-OFF | C2/c (15) | 24.768 | 7.067 | 19.298 | 90.00 | 95.64 | 90.00 | -297781.339 kJ/mol | 1.10% | Download CIF |
| UMA Best | C2/c (15) | 25.306 | 7.220 | 19.411 | 90.00 | 94.49 | 90.00 | -2388.535 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.558 | 7.072 | 19.001 | 90.00 | 95.29 | 90.00 | -2402.196 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.470 | 7.095 | 19.230 | 90.00 | 95.41 | 90.00 | -297781.421 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.394 | 7.231 | 19.212 | 90.00 | 93.40 | 90.00 | -2388.304 eV | 0.39% | 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.