"DeepCode: Open Agentic Coding (Paper2Code & Text2Web & Text2Backend)"

A Python library for amortized Bayesian workflows using generative neural networks.

Solvers for stochastic differential equations which connect with the scientific machine learning (SciML) ecosystem

Peridynamic Laboratory (PeriLab) is a powerful software solution designed for tackling diverse problems in the field of peridynamics.

A Python package for manipulating atomistic data of software in computational science

NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.

A high-quality tool for convert PDF to Markdown and JSON.一站式开源高质量数据提取工具，将PDF转换成Markdown和JSON格式。

Application of modeling of transcranial ultrasound for neuromodulation applications

Score matching the descriptor density of states for model-agnostic free energy estimation

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Software for generating machine-learning interatomic potentials for LAMMPS

COMSOL_Channel_Heat_Transfer

Comsol_Pressure_Vessel

Kanapy is a python package for generating three-dimensional synthetic polycrystals based on characteristic microstructural features.

PyWavelets - Wavelet Transforms in Python

Polycrystal generation and meshing

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Curated list of known efforts in materials informatics, i.e. in modern materials science

Training neural network potentials

Code for automated fitting of machine learned interatomic potentials.

LAMMPS tutorials for both beginners and advanced users

primary knock-on atom (PKA) spectrum evaluator

[ICLR 2024] Stable Neural Stochastic Differential Equations in Analyzing Irregular Time Series Data

OpenPulse: Open Source Software for Pulsation Analysis of Pipeline Systems

Baffalo is open source Matlab tool to do the system simulation.

BLonD (Beam Longitudinal Dynamics)

kmc simulation of vacancy-dumbbell transition for BCC lattice.

Source code of the Kinetic Monte Carlo MMonCa, available for diffusion of dopants in crystalline materials and simulation of epitaxial growth

A neural network interatomic potential for the ternary system of $\alpha$-Fe-C-H

A Monte-Carlo Radiation Transport Simulation Application for calculating spatially resolved radiation fields as described in "RadField3D: A Data Generator and Data Format for Deep Learning in Radia…