MDAnalysis / distopia
SIMD instructions for faster distance calculations.
☆19Updated 3 months ago
Alternatives and similar repositories for distopia
Users that are interested in distopia are comparing it to the libraries listed below
Sorting:
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 5 months ago
- ☆11Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆17Updated 6 months ago
- TUPÃ: Electric field analyses for molecular simulations☆20Updated last week
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- ☆10Updated 5 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆15Updated last week
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Make better chemistry documentation!☆14Updated 5 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 9 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Mindless molecule generator in a Python package.☆24Updated last month
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated 3 weeks ago
- OpenFF NAGL☆16Updated 3 weeks ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 4 months ago
- Python program for aggregation and reaction☆21Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- Automated tools for submitting molecules to QCFractal☆27Updated 2 weeks ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- References, presentations and other resources☆15Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated 2 weeks ago