☆12Aug 30, 2023Updated 2 years ago
Alternatives and similar repositories for TiO2-water
Users that are interested in TiO2-water are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆17Nov 5, 2023Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 5 years ago
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- A python interface of NEP☆73Oct 27, 2025Updated 9 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆21Jul 18, 2020Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆158Jun 27, 2024Updated 2 years ago
- Tutorials on CP2K calculations☆68Dec 16, 2021Updated 4 years ago
- ☆25Jan 5, 2026Updated 7 months ago
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- Metadynamics code on the G-space.☆16Jan 14, 2026Updated 6 months ago
- ☆137May 3, 2026Updated 3 months ago
- A lite tool for monitoring convergence in VASP relaxation☆17Jul 4, 2024Updated 2 years ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- ☆17May 12, 2025Updated last year
- 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.
- [EMNLP '25] A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic mate…☆100Nov 11, 2025Updated 8 months ago
- 2nd generation of the Deep Potential GENerator☆43Aug 3, 2026Updated last week
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 8 months ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆39May 30, 2026Updated 2 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆145Jul 25, 2026Updated 2 weeks ago
- ☆14Sep 14, 2025Updated 10 months ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Anharmonic Lattice Dynamics☆190Updated this week
- ☆14Dec 14, 2024Updated last year
- ☆11Sep 16, 2024Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆43Nov 7, 2023Updated 2 years ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Graphics Processing Units Molecular Dynamics☆823Updated this week
- ☆14Apr 9, 2025Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆22Jul 18, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ML benchmarking and pipeling framework☆15Oct 28, 2025Updated 9 months ago
- CmuMD implementation for PLUMED2☆24Aug 4, 2023Updated 3 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆19Dec 27, 2017Updated 8 years ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆16Jun 3, 2026Updated 2 months ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- ☆14Jul 28, 2026Updated last week
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year