ulissigroup / charge-density-modelsLinks
☆15Updated 2 years ago
Alternatives and similar repositories for charge-density-models
Users that are interested in charge-density-models are comparing it to the libraries listed below
Sorting:
- A fully featured ASE calculator for xTB☆21Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- Alchemical machine learning interatomic potentials☆32Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Tools for machine learnt interatomic potentials☆39Updated 3 weeks ago
- Python interface for the zeo++ package☆15Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- ☆31Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A RL framework for Crystal Structure Generation using GRPO☆33Updated last week
- ☆25Updated 2 years ago
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated this week
- Chemical intuition for surface science in a package.☆44Updated last week
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago