IANN (InterAtomic Neural Network Framework) is an equivariant interatomic neural network potential framework package
☆18Aug 13, 2026Updated 2 weeks ago
Alternatives and similar repositories for IANN
Users that are interested in IANN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆23Jun 24, 2026Updated 2 months ago
- ☆34Feb 9, 2026Updated 6 months ago
- New ASE compliant Python interface to VASP☆155Jan 31, 2026Updated 6 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- ☆14Sep 7, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated 2 years ago
- The core of the SEAMM environment and graphical interface.☆17Aug 12, 2026Updated 2 weeks ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- General purpose tools for high-throughput catalysis☆105May 20, 2025Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆26Oct 19, 2022Updated 3 years ago
- A toolkit for querying data in OQMD.☆23Jan 2, 2022Updated 4 years ago
- Manager for first-principles calculations☆19Jun 30, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Collection of Tutorials on Machine Learning Interatomic Potentials☆30Jul 26, 2024Updated 2 years ago
- Docker images for easier running of llama-cpp-python server☆10Dec 7, 2024Updated last year
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- ☆16Updated this week
- Standalone libgomp with MIC backend for explicit CUDA-like Xeon Phi device programming☆12Apr 5, 2016Updated 10 years ago
- MultiResolution Computation Program Package☆16Aug 19, 2026Updated last week
- Integrated Interface for libraries of eigenvalue decomposition☆10Aug 15, 2026Updated 2 weeks ago
- How-to perform LAMMPS simulations☆16Nov 27, 2023Updated 2 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- MCMC-based algorithm for sampling surface reconstructions☆45Mar 1, 2026Updated 5 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- DeePMD-kit plugin for various graph neural network models☆56Updated this week
- ☆20Jul 18, 2024Updated 2 years ago
- JDFTx: software for joint density functional theory☆104Aug 6, 2026Updated 3 weeks ago
- EigenKernel - a package of hybrid parallel solvers for eigenvalue problems☆15Jul 11, 2021Updated 5 years ago
- Very Accurate Multiresolution Python Routines☆15Aug 11, 2026Updated 2 weeks ago
- Repository with examples and exercises for OLCF and AMD's HIP training series☆17Oct 16, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆16Jul 6, 2023Updated 3 years ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆16Nov 27, 2023Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆36Jun 26, 2023Updated 3 years ago
- Convert EPUB files to MP3 audio books with ease using this intuitive and user-friendly converter that allows you to select voices and pla…☆28Jun 2, 2025Updated last year
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 years ago
- Symbiotic computational chemistry; Public repository.☆20Jan 12, 2018Updated 8 years ago
- Torrent meta-search☆25Nov 1, 2022Updated 3 years ago