16 results found Sort:
- Filter by Primary Language:
- Python (7)
- Fortran (4)
- C++ (1)
- Jupyter Notebook (1)
- Rust (1)
- +
A curated list of Python packages related to chemistry
Created
2017-01-30
179 commits to master branch, last one 6 months ago
NequIP is a code for building E(3)-equivariant interatomic potentials
Created
2021-03-15
1,879 commits to main branch, last one about a month ago
Semiempirical Extended Tight-Binding Program Package
Created
2019-09-30
521 commits to main branch, last one 5 days ago
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome
ab-initio
chemistry
materials
awesome-list
data-science
phase-diagram
materials-data
phase-diagrams
crystallography
materials-design
materials-genome
crystal-structure
materials-science
materials-platform
atomistic-simulations
materials-discoveries
materials-informatics
computational-materials
computational-materials-engineering
Created
2018-02-15
139 commits to master branch, last one 7 months ago
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Created
2022-02-06
119 commits to main branch, last one 21 days ago
DFTB+ general package for performing fast atomistic simulations
Created
2017-06-02
5,145 commits to main branch, last one 10 days ago
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
Created
2017-06-22
2,110 commits to master branch, last one 5 months ago
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Created
2023-02-24
437 commits to main branch, last one 7 days ago
CREST - A program for the automated exploration of low-energy molecular chemical space.
Created
2020-04-23
287 commits to master branch, last one 18 days ago
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Created
2016-07-07
430 commits to master branch, last one 26 days ago
Universal extensible molecular simulation engine
Created
2015-05-25
1,007 commits to master branch, last one about a year ago
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Created
2020-04-05
1,382 commits to master branch, last one 24 days ago
Code for automated fitting of machine learned interatomic potentials.
Created
2023-07-26
1,906 commits to main branch, last one 7 days ago
Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
Created
2024-05-02
185 commits to main branch, last one 6 months ago
Real time molecular dynamics in the browser using LAMMPS
Created
2021-04-25
268 commits to main branch, last one about a month ago
Training and evaluating machine learning models for atomistic systems.
Created
2023-11-20
360 commits to main branch, last one 4 days ago