Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and also is necessary for band structure paths, phonons, etc
The symmetry of superstructures is described by an ordinary three-dimensional space group, based on ...
This revised and updated edition emphasizes the physical concepts and applications of group theory r...
Read and write forcefields, assigns them to molecules, and create energy expressions
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Added methods for straining the unit cell, and also straining a configuration, correctly handling th...
Handling space group symmetry when reading CIF files, and adding it to the output. Also generally cl...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-p...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Based on the author's well-established courses, Group Theory for the Standard Model of Particle Phys...
It is shown that the line group formalism proposed is suitable to describe both commensurate and in...
The concept of groups originally came from several branches of mathematics, including geometry, numb...
Added the ability to write structures, and improved the options for handling of the system & configu...
International audienceVolume A of International Tables for Crystallography is the reference for spac...
assigned. The addition of algorithmic methods in future versions of CIF dictionaries will allow many...
The symmetry of superstructures is described by an ordinary three-dimensional space group, based on ...
This revised and updated edition emphasizes the physical concepts and applications of group theory r...
Read and write forcefields, assigns them to molecules, and create energy expressions
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Added methods for straining the unit cell, and also straining a configuration, correctly handling th...
Handling space group symmetry when reading CIF files, and adding it to the output. Also generally cl...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-p...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Based on the author's well-established courses, Group Theory for the Standard Model of Particle Phys...
It is shown that the line group formalism proposed is suitable to describe both commensurate and in...
The concept of groups originally came from several branches of mathematics, including geometry, numb...
Added the ability to write structures, and improved the options for handling of the system & configu...
International audienceVolume A of International Tables for Crystallography is the reference for spac...
assigned. The addition of algorithmic methods in future versions of CIF dictionaries will allow many...
The symmetry of superstructures is described by an ordinary three-dimensional space group, based on ...
This revised and updated edition emphasizes the physical concepts and applications of group theory r...
Read and write forcefields, assigns them to molecules, and create energy expressions
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