ulissigroup / charge-density-modelsLinks
☆15Updated last year
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:
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆68Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 months ago
- 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
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆38Updated this week
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆22Updated 6 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- ☆26Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Python interface for the zeo++ package☆14Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Active Learning for Machine Learning Potentials☆58Updated last month
- python workflow toolkit☆43Updated 3 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆15Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- Chemical intuition for surface science in a package.☆39Updated last week
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 11 months ago
- An ecosystem for digital reticular chemistry☆50Updated last year
- ☆28Updated 2 months ago
- MACE_Osaka24 models☆18Updated 9 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Training and evaluating machine learning models for atomistic systems.☆43Updated this week