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) | 19.365 | 8.425 | 13.464 | 90.00 | 92.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.844 | 8.207 | 13.378 | 90.00 | 92.02 | 90.00 | -1458.297 eV | 1.04% | Download CIF |
| MACE-OFF | C2/c (15) | 19.327 | 8.220 | 12.846 | 90.00 | 93.35 | 90.00 | -186612.159 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2/c (15) | 19.367 | 8.427 | 13.465 | 90.00 | 92.62 | 90.00 | -1449.632 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.859 | 8.205 | 13.358 | 90.00 | 92.02 | 90.00 | -1458.296 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.343 | 8.245 | 12.822 | 90.00 | 93.55 | 90.00 | -186612.137 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.252 | 8.514 | 13.390 | 90.00 | 93.17 | 90.00 | -1449.413 eV | 0.42% | 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.