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 | P2/c (13) | 16.127 | 16.515 | 15.246 | 90.00 | 100.98 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 15.737 | 16.282 | 14.930 | 90.00 | 101.17 | 90.00 | -2596.513 eV | 1.00% | Download CIF |
| MACE-OFF | P2/c (13) | 15.929 | 16.245 | 14.755 | 90.00 | 99.73 | 90.00 | -282938.506 kJ/mol | 1.13% | Download CIF |
| UMA Best | P2/c (13) | 16.122 | 16.488 | 15.222 | 90.00 | 100.95 | 90.00 | -2585.215 eV | 0.06% | Download CIF |
| GAFF+MACE | P2/c (13) | 15.622 | 16.194 | 15.061 | 90.00 | 101.35 | 90.00 | -2596.418 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 15.591 | 16.118 | 14.983 | 90.00 | 100.98 | 90.00 | -282938.665 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P2/c (13) | 15.738 | 16.283 | 15.339 | 90.00 | 101.97 | 90.00 | -2585.247 eV | 0.83% | 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.