jkitchin / s24-06642
Spring 2024 - Data Science and Machine Learning in Chemical Engineering
☆10Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for s24-06642
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 2 weeks ago
- Course repository for 06-623☆10Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- Gibbs-Helmholtz Graph Neural Network☆17Updated last year
- A fully featured ASE calculator for xTB☆13Updated 3 weeks ago
- Library for Crystal Symmetry in Rust☆15Updated last week
- Python toolkit for molecular dynamics analysis☆22Updated 3 weeks ago
- Draft for my book about implementing density functional theory☆18Updated 3 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 2 weeks ago
- ☆14Updated 3 weeks ago
- materials science related animations☆11Updated 6 months ago
- ☆17Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆12Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆19Updated 2 weeks ago
- ☆9Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆15Updated 3 years ago
- A cookbook wtih recipes for atomic-scale modeling of materials and molecules☆16Updated last week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆30Updated last week
- Input script for Monte Carlo (GCMC) simulations☆12Updated 2 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆9Updated 3 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- A template for Python packages. Developed by the @quantum-accelerators☆12Updated last week
- The TurboGAP code☆16Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated 3 months ago
- Electronegativity equilibration model for atomic partial charges☆13Updated this week
- A julia package for the manipulation of crystal net representations and topology☆40Updated 2 weeks ago
- tools for graph-based machine-learning potentials in jax☆17Updated 7 months ago
- Moment Invariants Local Atomic Descriptor☆30Updated 2 months ago