MDAnalysis / distopiaLinks
SIMD instructions for faster distance calculations.
☆20Updated 5 months ago
Alternatives and similar repositories for distopia
Users that are interested in distopia are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- Auto-differentiated descriptors using Enzyme☆12Updated 4 months ago
- Make better chemistry documentation!☆15Updated 8 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- ☆11Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆10Updated 5 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 11 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 5 months ago
- OpenFF NAGL☆17Updated last week
- fast functionalisation of molecules☆37Updated 3 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated 2 weeks ago
- References, presentations and other resources☆15Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆41Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated 2 weeks ago
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- The future of Packmol☆35Updated 2 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated last week
- Atomistic machine learning models you can use everywhere for everything☆17Updated last week
- Flexible storage of chemical topology for molecular simulation☆62Updated last week
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 6 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated last month
- NN PES for reactions.☆11Updated 3 years ago
- The MDAnalysis Toolkits Registry☆18Updated last week
- Package for consistent reporting of relative free energy results☆39Updated last month