Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
☆26Aug 26, 2022Updated 3 years ago
Alternatives and similar repositories for PyRAI2MD
Users that are interested in PyRAI2MD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Jun 22, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- ☆22May 15, 2025Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Diffusion models for disordered materials☆20Nov 18, 2025Updated 7 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months ago
- ☆14Dec 14, 2024Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆29Dec 30, 2025Updated 6 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- Code for paper "Accelerating the discovery of materials for integrated/complex device"☆14Dec 20, 2023Updated 2 years ago
- Notebooks for 6.S088 IAP 2023☆16Aug 1, 2024Updated last year
- HIP: Hessians with Interatomic Potentials☆39Jun 23, 2026Updated last week
- Python calculator for the Wigner D matrices, Clebsch-Gordan coefficients, hydrogen atoms, and irreducible representations of the Lorentz …☆11Mar 30, 2026Updated 3 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 6 months ago
- A collection of files related to machine learning force fields☆24Oct 25, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python framework for multi-parameter optimization and evaluation of protein folding models☆18Apr 12, 2021Updated 5 years ago
- Implementation for SuperWater☆51Jun 2, 2026Updated 3 weeks ago
- Calculation of Wigner symbols and related constants☆14Updated this week
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 4 years ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Jun 4, 2026Updated 3 weeks ago
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆20Jun 14, 2026Updated 2 weeks ago
- Addon for Blender to import and work with molecules and other atomic structures☆10Jun 27, 2019Updated 7 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆43Feb 10, 2026Updated 4 months ago
- DOSY processing☆10Mar 11, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Python program for aggregation and reaction☆23Jun 22, 2026Updated last week
- A collection of tutorials for the python implementation of Dynamical Network Analysis☆15Aug 6, 2025Updated 10 months ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 3 months ago