fastsolv python package, website, and paper code
☆40Aug 27, 2025Updated 6 months ago
Alternatives and similar repositories for fastsolv
Users that are interested in fastsolv are comparing it to the libraries listed below
Sorting:
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago
- NMT based SMILES to IUPAC Translator☆16Jul 16, 2025Updated 7 months ago
- ☆11Oct 10, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 2 months ago
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated 8 months ago
- molecular point group symmetry lib☆15Dec 11, 2024Updated last year
- ☆78Dec 15, 2025Updated 2 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 6 months ago
- The official repository of Uni-pKa☆93Apr 1, 2025Updated 11 months ago
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆64Updated this week
- ☆22Apr 7, 2023Updated 2 years ago
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- I can't believe it's NonAbelian!☆33Jan 5, 2026Updated 2 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- BitBIRCH clustering algorithm☆121Oct 21, 2025Updated 4 months ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated last month
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆29Updated this week
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 3 weeks ago
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated last week
- ☆21Dec 1, 2025Updated 3 months ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆86Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆31Nov 30, 2024Updated last year
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆179Sep 19, 2025Updated 5 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Feb 15, 2026Updated 2 weeks ago
- A python package for chemical space visualization.☆151Dec 17, 2024Updated last year
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- ☆14Jul 7, 2025Updated 7 months ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 6 months ago
- molfeat - the hub for all your molecular featurizers☆222May 27, 2025Updated 9 months ago
- ☆15Jan 21, 2025Updated last year
- Automated reaction pathway search for gas-phase molecules☆60Nov 8, 2025Updated 3 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated last year
- code for ZStruct-2☆14Aug 31, 2024Updated last year