PyTensor allows you to define, optimize, and efficiently evaluate mathematical expressions involving multi-dimensional arrays.
-
Updated
Dec 1, 2025 - Python
#
computational-science
Here are 57 public repositories matching this topic...
The official repository for the AiiDA code
ssh workflow database workflow-engine scheduler provenance aiida computational-science workflows data-provenance
-
Updated
Dec 1, 2025 - Python
ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.
python linux docker science vagrant reproducible-research archiving reproducible-science scientific-computing ptrace reproducibility computational-science reprozip reprounzip hacktoberfest nyu
-
Updated
Dec 2, 2024 - Python
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry cheminformatics molecular-structures computational-chemistry reactions materials-science molecular-evolution computational-science molecular-modeling materials-screening materials-discoveries materials-design
-
Updated
Nov 5, 2025 - Python
Generative Pre-Trained Physics-Informed Neural Networks Implementation
python machine-learning deep-learning neural-network tensorflow mathematics pytorch neural-networks partial-differential-equations differential-equations gpt numerical-methods computational-science pinn burgers-equation pdes klein-gordon-equation allen-cahn physics-informed-learning physics-informed-neural-networks
-
Updated
Aug 26, 2025 - Python
Crack Analysis Tool in Python (CrackPy) - automatic detection and fracture mechanical analysis of (fatigue) cracks using digital image correlation
computational-science crack-detection fracture-mechanics digital-image-correlation fatigue-crack-growth zeiss-inspect
-
Updated
Nov 25, 2025 - Python
Computational Chemistry Workflows
middleware workflow computational-chemistry docking computational-science scoring-functions mmgbsa mmpbsa
-
Updated
Jul 19, 2022 - Python
Fast, flexible tools to simplify scientific Python
python data-science utilities containers numpy parallelization scientific-computing matplotlib plotting computational-science
-
Updated
Aug 6, 2025 - Python
simplified cellranger for long-read data
linux bioinformatics python3 bioinformatics-pipeline pacbio computational-science 10x-genomics vdj-recombination tcr-repertoire single-cell-rna-seq minimap2 spatial-transcriptomics sc-rna-seq computational-genomics mixcr cellranger slide-seq tcr-seq nanoranger
-
Updated
Aug 27, 2025 - Python
An introduction to computer science as a tool to solve real-world analytical problems using Python 3.5.
-
Updated
Oct 21, 2020 - Python
Solutions to the complete set of assignment problems which I did while crediting Computational Physics course by Prof. Manish Jain at IISc, Physical Sciences department on 2019
python physics computation computational-physics python-3 assignment-problem computational-science assignments
-
Updated
May 30, 2021 - Python
Minimal working examples applying Finite Element Method with Firedrake framework
numerical-methods finite-element-analysis computational-science numerical-analysis finite-element-methods
-
Updated
Jun 6, 2025 - Python
Scripts to prepare and analyze molecular dynamics simulations
science gplv3 molecular-dynamics computational-biology python3 computational-chemistry molecular-simulation computational-physics molecular-dynamics-simulation scripts-collection materials-science python-scripts computational-science trajectory-analysis mdanalysis molecular-mechanics molecular-modeling
-
Updated
Dec 1, 2025 - Python
A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.
python python-library python-script python3 vasp computational-chemistry computational-physics python-3 materials-science computational-science computational-materials vasp-files
-
Updated
Dec 8, 2024 - Python
Physics-informed neural network for 2-D Poisson problems.
-
Updated
Sep 13, 2023 - Python
Tools for simplifying daily work with the AiiDA workflow engine
workflow data-science utility dft toolkit pandas provenance density-functional-theory aiida materials-science materials-informatics high-throughput computational-science forschungszentrum-juelich computational-materials-science judft
-
Updated
Jul 17, 2024 - Python
This program Solves Poisson 2D equation using Finite element method.
numpy linear-algebra python3 mechanical-engineering matplotlib applied-mathematics numerical-methods finite-element-analysis computational-science poisson mathematical-modelling numerical-simulations equation-solver 2d poisson-equation finite-element-methods pde-solver pde-equations applied-math poisson2d
-
Updated
Oct 1, 2020 - Python
Fast and robust smoothing of gridded data in multiple dimensions using the discrete cosine transform.
-
Updated
Mar 31, 2024 - Python
Monte Carlo simulation and neural regression for probabilistic cellular automata. An independent undergraduate research project exploring stochastic dynamics and steady-state behavior. 基于蒙特卡洛方法与神经网络回归的概率元胞自动机研究。 面向本科生的独立研究项目，探讨随机系统的稳态演化与统计规律。
python monte-carlo cellular-automata computational-science stochastic-simulation undergraduate-project academic-learning probability-modeling
-
Updated
Nov 10, 2025 - Python
Advanced crack tip field characterization using conjugate work integrals
-
Updated
Jan 13, 2023 - Python
Improve this page
Add a description, image, and links to the computational-science topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the computational-science topic, visit your repo's landing page and select "manage topics."