38 Open source projects that are alternatives of or similar to tdmms

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

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

Predict materials properties using only the composition information!

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

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Materials informatics framework for ab initio data repositories

Python package to aid materials design

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

High Performance Computing Strategies for Boundary Value Problems

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

Codes for text-mined solid-state reactions dataset

An Ontology for the Materials Design Domain

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

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

Tools, utility, parsers useful in daily material science work

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

Applied Matematical Methods in Materials Engineering

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

atomate2 is a library of computational materials science workflows

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

Electronic transport properties from first-principles calculations

The CHiMaD Phase Field Community Website

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

Olympus: a benchmarking framework for noisy optimization and experiment planning

A plugin to AiiDA for running simulations with VASP

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

Composite laminates engineering simulations in Python.

RHEOS - Open Source Rheology data analysis software

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

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

An interactive structure/property explorer for materials and molecules

A framework for processing adsorption data and isotherm fitting

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

General purpose tools for high-throughput catalysis

Public release of data and code for materials synthesis generation

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

Deep and Machine Learning for Microscopy

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