sheepforce Phillip Seeber

Desktop integration of high performance computing resources

MIT Photonic-Bands: computation of photonic band structures in periodic media

Molecular structure store for testing

Electronegativity equilibration model for atomic partial charges

Toolkit for molecular simulation using high performance GPU code

Common orbital optimisation algorithms for quantum chemistry

API for the Polarizable Continuum Model

Parallel, multi-physics simulation code for subsurface flow and transport

Molecular metadynamics library

C++ and Python library for Polarizable Embedding

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Machine learning descriptors for atomistic systems

Container class boilerplate killer

Density functional theory and beyond within the projector-augmented wave method

Universal force engine for ab initio and force field driven (path integral) molecular dynamics

Python library for reading, writing, and converting computational chemistry file formats and generating input files

Unique molecular identifiers for molecular barcoding

Toolkit for molecular simulation using high performance GPU code

Multipole moment solver for quantum chemistry and polarisable embedding

Python-based simulations of chemistry framework

Periodic table, physical constants and molecule parsing for quantum chemistry

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry

Reimplementation of the DFT-D3 program

Domain specific library for electronic structure calculations

Computes sparse tensor expressions on CPUs and GPUs

Light-weight tight-binding framework

C++ and Python library for Polarizable Embedding

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Machine learning descriptors for atomistic systems

Container class boilerplate killer

Density functional theory and beyond within the projector-augmented wave method

Universal force engine for ab initio and force field driven (path integral) molecular dynamics

Python library for reading, writing, and converting computational chemistry file formats and generating input files

Unique molecular identifiers for molecular barcoding

Toolkit for molecular simulation using high performance GPU code

Multipole moment solver for quantum chemistry and polarisable embedding

Python-based simulations of chemistry framework

Periodic table, physical constants and molecule parsing for quantum chemistry

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry

Reimplementation of the DFT-D3 program

Domain specific library for electronic structure calculations

Light-weight tight-binding framework

Reimplementation of the DFT-D3 program

Domain specific library for electronic structure calculations

Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support

Specialized Parallel Linear Algebra, providing distributed GEMM functionality for specific matrix distributions with optional GPU acceleration

Computes sparse tensor expressions on CPUs and GPUs

Simple single node task scheduler

Light-weight tight-binding framework

Procedural Fortran testing framework

TOML parser implementation for data serialization and deserialization in Fortran

File format and library for the storage of quantum chemical wave functions

Application-focused API for memory management on NUMA & GPU architectures

Calculation of maximally localised Wannier functions

Library of exchange-correlation functionals with arbitrary-order derivatives