BioSimSpace
BioSimSpace: An interoperable Python framework for biomolecular simulation - Published in JOSS (2019)
proposal
Monte Carlo Simulation propagating charged Leptons through Media as C++ Library
celeritas
Celeritas is a new Monte Carlo transport code designed to accelerate scientific discovery in high energy physics by improving detector simulation throughput and energy efficiency using GPUs.
https://github.com/theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
lattpy
Simple and efficient Python package for modeling d-dimensional Bravais lattices in solid state physics.
pararealgpu.jl
A distributed and GPU-based implementation of the Parareal algorithm for parallel-in-time integration of equations of motion.
fleur
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
https://github.com/cemenenkoff/norbit
Create and explore 3D N-body simulations.
rl-based-reactor-design-optimization
Source code for nuclear fusion reactor design optimization through deep reinforcement learning
mdtools
Scripts to prepare and analyze molecular dynamics simulations
walshpulseseq
Generates Pulse Sequences using Walsh Functions for selective interactions among qubits whose dynamics is modeled by the XY Hamiltonian.
https://github.com/sekocha/pypolymlp
Generator of polynomial machine learning potentials
https://github.com/fernandezfran/metcomp
Resolución de ejercicios de la especialidad Métodos Computacionales usando librerías de Python (cusro de la Licenciatura en Química de la UNC)
https://github.com/fernandezfran/cluster-connections
A clustering algorithm that classifies second nearest neighbor atom pairs based on the number of interconnecting first neighbors.
geant4
Geant4 toolkit for the simulation of the passage of particles through matter - NIM A 506 (2003) 250-303
https://github.com/atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
thesis
:blue_book::computer: Computational modeling for the development of next-generation lithium-ion battery electrodes
bout-dev
BOUT++: Plasma fluid finite-difference simulation code in curvilinear coordinate systems
amep
The Active Matter Evaluation Package (AMEP) - a Python library for the analysis of particle-based and continuum simulation data of soft and active matter systems