NIST Interatomic Potential Repository property calculation tools
☆12Feb 9, 2026Updated 2 weeks ago
Alternatives and similar repositories for iprPy
Users that are interested in iprPy are comparing it to the libraries listed below
Sorting:
- NIST Interatomic Potential Repository property calculation tools☆23Aug 5, 2025Updated 6 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 6 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated 3 weeks ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- DFT simulation of He atom☆13Sep 21, 2021Updated 4 years ago
- ☆15Oct 1, 2023Updated 2 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- ☆17May 12, 2025Updated 9 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 10 months ago
- Moment Invariants Local Atomic Descriptor☆34Aug 20, 2024Updated last year
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆17Aug 20, 2025Updated 6 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Mar 15, 2024Updated last year
- Atomistic Manipulation Toolkit☆36Aug 27, 2025Updated 6 months ago
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- A library to read, write and manipulate spreadsheets☆18Feb 5, 2018Updated 8 years ago
- ☆43Dec 29, 2023Updated 2 years ago
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated last year
- Atomistic machine learning models you can use everywhere for everything☆34Updated this week
- 《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。☆24Feb 17, 2026Updated last week
- Generate symmetrized force constants☆26Feb 17, 2026Updated last week
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆23Apr 15, 2025Updated 10 months ago
- PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamics workflows.☆23Nov 21, 2024Updated last year
- A flexible and performant framework for training machine learning potentials.☆35Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆23Aug 31, 2025Updated 6 months ago
- Machine Learned Interatomic Potential Tools☆24Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 2 months ago
- An hierarchical adaptive sparse-grid implementation in the julia language☆22Feb 3, 2025Updated last year
- DFT post processing tools☆26Jul 24, 2024Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆36Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- ☆28Aug 21, 2023Updated 2 years ago
- VSCODE extension for language support of LAMMPS scripts☆55Feb 19, 2026Updated last week
- Generate random alloys and compute various properties☆66Jan 29, 2026Updated last month
- ☆73May 4, 2023Updated 2 years ago
- generator of simple atomistic models☆28Sep 13, 2018Updated 7 years ago
- Sparse Gaussian Process Potentials☆28Sep 29, 2025Updated 5 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆74Sep 23, 2024Updated last year