63 Open source projects that are alternatives of or similar to matador

NequIP is a code for building E(3)-equivariant interatomic potentials

General purpose tools for high-throughput catalysis

An Ontology for the Materials Design Domain

Predict materials properties using only the composition information!

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

High Performance Computing Strategies for Boundary Value Problems

Graph-based machine learning for chemical property prediction

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

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

🧬 An R package for visualizing molecular data in 3D

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Electronic transport properties from first-principles calculations

Python package to aid materials design

screenlamp is a Python toolkit for hypothesis-driven virtual screening

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

Quantum Package : a programming environment for wave function methods

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

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

A Python wrapper for PaDEL-Descriptor software

A Software to interactively edit data in a graphical manner

atomate2 is a library of computational materials science workflows

Quantum Mechanical Bespoke Force Field Derivation Toolkit

fast functionalisation of molecules

DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials

Phase field model for precipitate aging in ternary analogues to Ni-based superalloys

Periodic table, physical constants, and molecule parsing for quantum chemistry.

A plugin to AiiDA for running simulations with VASP

Quantum mechanic mass spectrometry calculation program

Python API for the extended tight binding program package

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

Deep and Machine Learning for Microscopy

Teaching Utility for Classical Atomistic Simulation.

Codes for text-mined solid-state reactions dataset

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

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Tools, utility, parsers useful in daily material science work

adcc: Seamlessly connect your program to ADC

Applied Matematical Methods in Materials Engineering

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

A distributed compute and database platform for quantum chemistry.

Repository for spectral neighbor analysis potential (SNAP) model development.

3D model exchange format with physical material properties for virtual development, test and validation of automated driving.

A Python package to work with material microstructures and 3d data sets

🎉 Simple restricted Hartree-Fock code in Python

Two-dimensional materials manufacturing system

In silico chemical library engine for high-accuracy chemical property prediction

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Public release of data and code for materials synthesis generation

The CHiMaD Phase Field Community Website

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Olympus: a benchmarking framework for noisy optimization and experiment planning

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

A PyMOL plugin for visualizing vibrations in molecules and solids

An interactive structure/property explorer for materials and molecules

A framework for processing adsorption data and isotherm fitting

UF3: a python library for generating ultra-fast interatomic potentials

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

Materials informatics framework for ab initio data repositories