duartegroup / mlp-train
MLP training for molecular systems
☆40Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for mlp-train
- Efficient And Fully Differentiable Extended Tight-Binding☆69Updated 3 weeks ago
- tmQM dataset files☆46Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- ☆39Updated 2 weeks ago
- MACE-OFF23 models☆24Updated 7 months ago
- Force-field-enhanced Neural Networks optimized library☆23Updated last week
- ☆57Updated this week
- ☆36Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆14Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- AI-enhanced computational chemistry☆66Updated this week
- code for single-ended and double-ended molecular GSM☆53Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆20Updated 6 months ago
- ☆44Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 3 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆45Updated this week
- Gromacs Topology Files for common Ionic Liquids☆15Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- Thermal and photochemical reaction path optimization and discovery☆57Updated 6 months ago
- ☆20Updated 7 months ago