442 Open source projects that are alternatives of or similar to pytopomat

Python package to aid materials design

Sparse Gaussian Process Potentials

Tools, utility, parsers useful in daily material science work

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

eXternal OPTimizer

Olympus: a benchmarking framework for noisy optimization and experiment planning

Atomic - Periodic Table

Predict materials properties using only the composition information!

Materials informatics framework for ab initio data repositories

Software to look for interrelationships between constants and find formulas for number sequences

A C++ library for efficient tensor network calculations

A python package for Abel and inverse Abel transforms

Deep learning for molecules and materials book

MultiResolution Chemistry

The chemistry library you were waiting for

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

OPEM (Open Source PEM Fuel Cell Simulation Tool)

GUI for OPEM library

Deep learning for crystal-structure recognition and analysis of atomic structures

General purpose tools for high-throughput catalysis

Orthogonal polynomials in all shapes and sizes.

QUICK: A GPU-enabled ab intio quantum chemistry software package

Fermi quantum chemistry program

Proton Exchange Membrane (PEM) Fuel Cell Dataset

extract and tweak data from electrochemical tests of cells

A high-performance framework for solving phonon and electron Boltzmann equations

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy

An Ontology for the Materials Design Domain

Monte Carlo and Molecular Dynamics Simulation Package

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

Teaching Utility for Classical Atomistic Simulation.

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

These tutorials demonstrate the usage of the Harfang API

A FORTRAN module to write Numpy's *.npy and *.npz files

A framework for processing adsorption data and isotherm fitting

Implementation of a fast exponential matrix for large matrices (full and sparse)

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

My own 3D engine & editor in order to learn graphics algorithms and game engine architecture.

Interface package for featurizing atomic structures

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

A 2D rust game engine focused on portability.

Recipes to build ALICE software

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

Script written in Python to integrate the equations of motion of N particles interacting with each other gravitationally. The script computes the equations of motion and use scipy.integrate to integrate them. Then it uses matplotlib to visualize the solution.

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

Files for Physics Is Beautiful Website

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

"Arcade"-style game physics library

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

'Brilliantly wrong' blog, Machine Learning visualizations live here

3D-printable hexagonal mirror array capable of reflecting sunlight into arbitrary patterns

🏄 A list of awesome resources I used to study Physics.

A cross-platform, realtime physics engine for all .NET apps.

Physical quantities and units